N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclohex-3-ene-1-carboxamide

• ChemBase编号: 522187
• 分子式: C22H31ClN2O
• 平均质量: 374.94734
• 单一同位素质量: 374.2124913
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)C1CC=CCC1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1CCC=CC1)C
• InChI: InChI=1S/C22H31ClN2O/c1-24(22(26)20-5-3-2-4-6-20)17-19-12-15-25(16-13-19)14-11-18-7-9-21(23)10-8-18/h2-3,7-10,19-20H,4-6,11-17H2,1H3
• InChIKey: WNOQAKHZFVZHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclohex-3-ene-1-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0553358
• LogD (pH = 7.4): 2.6322906
• Log P: 4.27323
• 摩尔折射率: 111.0196 cm^3
• 极化性: 42.61376 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 4.06
• LOG S: -4.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6