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

• ChemBase编号: 684421
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C1(C(=O)N(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C23H34N4O2/c24-21(28)23(10-11-23)22(29)27(15-18-6-4-12-25-14-18)17-19-7-5-13-26(16-19)20-8-2-1-3-9-20/h4,6,12,14,19-20H,1-3,5,7-11,13,15-17H2,(H2,24,28)
• InChIKey: RTKMKWXOUUWBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.78008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.553829
• LogD (pH = 7.4): -0.5949411
• Log P: 1.9726591
• 摩尔折射率: 113.3391 cm^3
• 极化性: 44.331676 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: 1.43
• LOG S: -2.08
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 7