N'1-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'1-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 390832
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)C1(CC1)C(=O)N)Cc1cccnc1
• InChI: InChI=1S/C25H32N4O2/c1-19-5-2-3-7-22(19)18-28-13-8-20(9-14-28)16-29(17-21-6-4-12-27-15-21)24(31)25(10-11-25)23(26)30/h2-7,12,15,20H,8-11,13-14,16-18H2,1H3,(H2,26,30)
• InChIKey: HNGMEGHFJAWIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'1-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'1-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N~1~-(3-pyridinylmethyl)-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.809376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99500155
• LogD (pH = 7.4): 0.5605163
• Log P: 2.3697264
• 摩尔折射率: 122.0775 cm^3
• 极化性: 47.209846 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.2
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 8