1-cyclopropyl-N-methyl-6-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 342739
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(CC(C(=O)N(Cc2nc(sc2)c2ccccc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H23N3O2S/c1-22(12-16-13-26-19(21-16)14-5-3-2-4-6-14)20(25)15-7-10-18(24)23(11-15)17-8-9-17/h2-6,13,15,17H,7-12H2,1H3
• InChIKey: VDHAWRSJDQYQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-6-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-6-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-6-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0626614
• LogD (pH = 7.4): 2.0627682
• Log P: 2.0627694
• 摩尔折射率: 111.0687 cm^3
• 极化性: 39.59574 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.32
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5