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

• ChemBase编号: 319064
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N'1-[(1-cyclopentylpiperidin-4-yl)methyl]-N'1-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(1-cyclopentylpiperidin-4-yl)methyl]-N'1-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(1-cyclopentyl-4-piperidinyl)methyl]-N~1~-(3-pyridinylmethyl)-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.809377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0403032
• LogD (pH = 7.4): -1.0150541
• Log P: 1.4865338
• 摩尔折射率: 108.8369 cm^3
• 极化性: 42.490902 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.89
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 7