N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methylcyclopropane-1-carboxamide

• ChemBase编号: 707997
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: C1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)(CC1)C
• Canonical SMILES: CN(CCN(C(=O)C1(C)CC1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H34FN3O/c1-22(10-11-22)21(27)26(14-13-24(2)3)16-18-7-6-12-25(15-18)17-19-8-4-5-9-20(19)23/h4-5,8-9,18H,6-7,10-17H2,1-3H3
• InChIKey: CYBAXNJYZAIJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methylcyclopropane-1-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.207325
• LogD (pH = 7.4): 1.3173348
• Log P: 3.1676576
• 摩尔折射率: 109.1779 cm^3
• 极化性: 42.242912 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.63
• LOG S: -4.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8