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

• ChemBase编号: 354145
• 分子式: C20H25ClN2OS
• 平均质量: 376.9433
• 单一同位素质量: 376.13761211
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)cscc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cscc1)C
• InChI: InChI=1S/C20H25ClN2OS/c1-22(20(24)18-9-12-25-15-18)13-17-3-2-10-23(14-17)11-8-16-4-6-19(21)7-5-16/h4-7,9,12,15,17H,2-3,8,10-11,13-14H2,1H3
• InChIKey: ZKISYQXDYPOTKI-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-methylthiophene-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylthiophene-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.96945006
• LogD (pH = 7.4): 2.5355172
• Log P: 4.1978226
• 摩尔折射率: 106.3783 cm^3
• 极化性: 40.571373 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: 3.7
• LOG S: -4.55
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6