1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 660065
• 分子式: C23H28ClN3O2S
• 平均质量: 446.00532
• 单一同位素质量: 445.15907583
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)C1CN(C(=O)CC1)CCc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C23H28ClN3O2S/c1-26(15-21-25-19-4-2-3-5-20(19)30-21)23(29)17-8-11-22(28)27(14-17)13-12-16-6-9-18(24)10-7-16/h6-7,9-10,17H,2-5,8,11-15H2,1H3
• InChIKey: LDESYPNQGCLJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6395113
• LogD (pH = 7.4): 3.6399128
• Log P: 3.6399179
• 摩尔折射率: 119.774 cm^3
• 极化性: 46.1675 Å^3
• 极化表面积: 53.51 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: 3.62
• LOG S: -4.99
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6