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

• ChemBase编号: 853028
• 分子式: C27H36FN3O
• 平均质量: 437.5926432
• 单一同位素质量: 437.28424101
• SMILES: C1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)(CC1)c1ccccc1
• Canonical SMILES: CN(CCN(C(=O)C1(CC1)c1ccccc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C27H36FN3O/c1-29(2)17-18-31(26(32)27(14-15-27)24-11-4-3-5-12-24)20-22-9-8-16-30(19-22)21-23-10-6-7-13-25(23)28/h3-7,10-13,22H,8-9,14-21H2,1-2H3
• InChIKey: PVBPPVHTGZJKDQ-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-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-phenylcyclopropane-1-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0735143
• LogD (pH = 7.4): 2.4511461
• Log P: 4.3014617
• 摩尔折射率: 129.2729 cm^3
• 极化性: 50.001377 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8