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

• ChemBase编号: 641522
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1c(scc1CN(C(=O)C1N(C)CCCC1)C)c1ccccc1
• Canonical SMILES: CN1CCCCC1C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H23N3OS/c1-20-11-7-6-10-16(20)18(22)21(2)12-15-13-23-17(19-15)14-8-4-3-5-9-14/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3
• InChIKey: LRPNMZWNABUQCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.767892
• LogD (pH = 7.4): 2.4443612
• Log P: 2.8603928
• 摩尔折射率: 103.976 cm^3
• 极化性: 36.95622 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4