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

• ChemBase编号: 539676
• 分子式: C21H29ClN2O
• 平均质量: 360.92076
• 单一同位素质量: 360.19684124
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)C1=CCCC1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C1=CCCC1)C
• InChI: InChI=1S/C21H29ClN2O/c1-23(21(25)19-6-2-3-7-19)15-18-5-4-13-24(16-18)14-12-17-8-10-20(22)11-9-17/h6,8-11,18H,2-5,7,12-16H2,1H3
• InChIKey: HUZUPXNHLJMESX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.81974477
• LogD (pH = 7.4): 2.345539
• Log P: 4.0825276
• 摩尔折射率: 106.0791 cm^3
• 极化性: 40.770462 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: 4.39
• LOG S: -4.53
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6