N'1-[(1-cyclopentylpiperidin-4-yl)methyl]-N'1-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide

• ChemBase ID: 319064
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32N4O2/c23-20(27)22(9-10-22)21(28)26(16-18-4-3-11-24-14-18)15-17-7-12-25(13-8-17)19-5-1-2-6-19/h3-4,11,14,17,19H,1-2,5-10,12-13,15-16H2,(H2,23,27)
• InChIKey: JOAHODJTKLTKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(1-cyclopentylpiperidin-4-yl)methyl]-N'1-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(1-cyclopentylpiperidin-4-yl)methyl]-N'1-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(1-cyclopentyl-4-piperidinyl)methyl]-N~1~-(3-pyridinylmethyl)-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.809377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0403032
• LogD (pH = 7.4): -1.0150541
• Log P: 1.4865338
• Molar Refractivity: 108.8369 cm^3
• Polarizability: 42.490902 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -1.89
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 7