5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 340022
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)c2cc(cc(c2)C)C)CC1)CC1OCCC1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C27H32N4O4/c1-18-14-19(2)16-20(15-18)24(32)30-11-8-21(9-12-30)27(23-7-3-4-10-28-23)25(33)31(26(34)29-27)17-22-6-5-13-35-22/h3-4,7,10,14-16,21-22H,5-6,8-9,11-13,17H2,1-2H3,(H,29,34)
• InChIKey: DTYIIUWHKPONKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.448576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9615903
• LogD (pH = 7.4): 2.967464
• Log P: 2.9679284
• Molar Refractivity: 131.2844 cm^3
• Polarizability: 50.267605 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -6.71
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5