N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-cyclopentyl-N-methylacetamide

• ChemBase编号: 569521
• 分子式: C22H33ClN2O
• 平均质量: 376.96322
• 单一同位素质量: 376.22814137
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)CC1CCCC1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CC1CCCC1)C
• InChI: InChI=1S/C22H33ClN2O/c1-24(22(26)16-19-4-2-3-5-19)17-20-11-14-25(15-12-20)13-10-18-6-8-21(23)9-7-18/h6-9,19-20H,2-5,10-17H2,1H3
• InChIKey: ZQAXESRNHYEVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-cyclopentyl-N-methylacetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-cyclopentyl-N-methylacetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-2-cyclopentyl-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1612908
• LogD (pH = 7.4): 2.738245
• Log P: 4.3791847
• 摩尔折射率: 109.8771 cm^3
• 极化性: 42.85343 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.7
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7