4-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 324722
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C(C)CCCC2)CC1)Cc1ncccc1
• Canonical SMILES: CC1CCCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C26H30N4O3/c1-18-7-3-5-14-29(18)24(31)19-11-15-28(16-12-19)22-10-6-9-21-23(22)26(33)30(25(21)32)17-20-8-2-4-13-27-20/h2,4,6,8-10,13,18-19H,3,5,7,11-12,14-17H2,1H3
• InChIKey: MGQQITDQKLGYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-{4-[(2-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(2-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5766435
• LogD (pH = 7.4): 2.5936553
• Log P: 2.5938768
• Molar Refractivity: 127.1319 cm^3
• Polarizability: 47.662148 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -5.58
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4