4-(4-chlorophenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 432788
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: n1c(csc1C)CNC(=O)C1(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C17H20ClN3O2S/c1-12-21-14(11-24-12)10-20-16(22)17(6-8-19-9-7-17)23-15-4-2-13(18)3-5-15/h2-5,11,19H,6-10H2,1H3,(H,20,22)
• InChIKey: JNQIDEQJVKKIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.157071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4140906
• LogD (pH = 7.4): -0.40222302
• Log P: 1.7740438
• 摩尔折射率: 94.0652 cm^3
• 极化性: 36.930645 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5