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

• ChemBase编号: 453516
• 分子式: C21H28ClN3OS
• 平均质量: 405.98452
• 单一同位素质量: 405.16416121
• SMILES: n1c(CC(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)csc1C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C21H28ClN3OS/c1-16-23-20(15-27-16)12-21(26)24(2)13-18-4-3-10-25(14-18)11-9-17-5-7-19(22)8-6-17/h5-8,15,18H,3-4,9-14H2,1-2H3
• InChIKey: UKNPLKOWTYTZEC-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-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31381783
• LogD (pH = 7.4): 1.8566945
• Log P: 3.565254
• 摩尔折射率: 112.601 cm^3
• 极化性: 43.50433 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: 3.13
• LOG S: -4.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7