N-benzyl-1-cyclopropyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 317648
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(CC(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C21H25N3O2S/c1-15-19(27-14-22-15)13-23(11-16-5-3-2-4-6-16)21(26)17-7-10-20(25)24(12-17)18-8-9-18/h2-6,14,17-18H,7-13H2,1H3
• InChIKey: WAMMQFOKLKRQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-cyclopropyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-cyclopropyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-benzyl-1-cyclopropyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9445721
• LogD (pH = 7.4): 1.944807
• Log P: 1.94481
• 摩尔折射率: 105.4775 cm^3
• 极化性: 40.678783 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: 1.85
• LOG S: -2.25
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6