1-(4-chlorophenyl)-N-({1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 665000
• 分子式: C25H31ClN2O2
• 平均质量: 426.97884
• 单一同位素质量: 426.20740592
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2c(OCC)cccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H31ClN2O2/c1-2-30-23-8-4-3-7-20(23)18-28-15-5-6-19(17-28)16-27-24(29)25(13-14-25)21-9-11-22(26)12-10-21/h3-4,7-12,19H,2,5-6,13-18H2,1H3,(H,27,29)
• InChIKey: ZQENQSBBOGLIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(2-ethoxybenzyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.915074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9515235
• LogD (pH = 7.4): 3.7191916
• Log P: 4.71962
• 摩尔折射率: 122.1573 cm^3
• 极化性: 47.672 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.63
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6