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

• ChemBase编号: 610094
• 分子式: C23H26ClFN2O
• 平均质量: 400.9167432
• 单一同位素质量: 400.17176936
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2c(F)cccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H26ClFN2O/c24-20-9-7-19(8-10-20)23(11-12-23)22(28)26-14-17-4-3-13-27(15-17)16-18-5-1-2-6-21(18)25/h1-2,5-10,17H,3-4,11-16H2,(H,26,28)
• InChIKey: KEGGQGNUJCPVQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.449646
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1421595
• LogD (pH = 7.4): 3.9115617
• Log P: 4.6631856
• 摩尔折射率: 111.1619 cm^3
• 极化性: 42.964554 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.33
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6