5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 821993
• Molecular Formular: C26H29ClN4O4
• Molecular Mass: 496.98586
• Monoisotopic Mass: 496.18773311
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)Cc2cc(Cl)ccc2)CC1)CC1OCCC1
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C26H29ClN4O4/c27-20-6-3-5-18(15-20)16-23(32)30-12-9-19(10-13-30)26(22-8-1-2-11-28-22)24(33)31(25(34)29-26)17-21-7-4-14-35-21/h1-3,5-6,8,11,15,19,21H,4,7,9-10,12-14,16-17H2,(H,29,34)
• InChIKey: NBUBZQUMLMBCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• Synonyms: 5-{1-[(3-chlorophenyl)acetyl]-4-piperidinyl}-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -6.09
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.5189586
• LogD (pH = 7.4): 2.5249038
• Log P: 2.5252955
• Molar Refractivity: 130.0582 cm^3
• Polarizability: 50.691006 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.539565
• H Acceptors: 5