N'1-[2-(dimethylamino)ethyl]-N'1-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 577119
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: C1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)(CC1)C(=O)N
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)C1(CC1)C(=O)N)CCN(C)C
• InChI: InChI=1S/C23H36N4O3/c1-25(2)13-14-27(22(29)23(10-11-23)21(24)28)16-18-7-6-12-26(15-18)17-19-8-4-5-9-20(19)30-3/h4-5,8-9,18H,6-7,10-17H2,1-3H3,(H2,24,28)
• InChIKey: KCTYRIQXLCPHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[2-(dimethylamino)ethyl]-N'1-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[2-(dimethylamino)ethyl]-N'1-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[2-(dimethylamino)ethyl]-N~1~-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 16.27592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.41857
• LogD (pH = 7.4): -0.90152395
• Log P: 1.2520343
• 摩尔折射率: 118.9641 cm^3
• 极化性: 46.321175 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -0.57
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 8