N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamide

• ChemBase编号: 716295
• 分子式: C22H30ClN3OS
• 平均质量: 420.0111
• 单一同位素质量: 419.17981128
• SMILES: c1(CC(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)sc(nc1C)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C22H30ClN3OS/c1-16-21(28-17(2)24-16)13-22(27)25(3)14-19-5-4-11-26(15-19)12-10-18-6-8-20(23)9-7-18/h6-9,19H,4-5,10-15H2,1-3H3
• InChIKey: QUAHAKDFMSVKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19125424
• LogD (pH = 7.4): 1.7346472
• Log P: 3.4432132
• 摩尔折射率: 117.3486 cm^3
• 极化性: 45.26173 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7