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

• ChemBase编号: 503856
• 分子式: C19H24ClN3OS
• 平均质量: 377.93136
• 单一同位素质量: 377.13286108
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)ncsc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cscn1)C
• InChI: InChI=1S/C19H24ClN3OS/c1-22(19(24)18-13-25-14-21-18)11-16-3-2-9-23(12-16)10-8-15-4-6-17(20)7-5-15/h4-7,13-14,16H,2-3,8-12H2,1H3
• InChIKey: KTFZZOYGDKYARK-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25977987
• LogD (pH = 7.4): 1.8519562
• Log P: 3.462024
• 摩尔折射率: 104.1089 cm^3
• 极化性: 39.71055 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.72
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6