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

• ChemBase编号: 392191
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: N1(CC(C(=O)N(Cc2nc(sc2)c2sccc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C18H21N3O2S2/c1-20(10-13-11-25-17(19-13)15-3-2-8-24-15)18(23)12-4-7-16(22)21(9-12)14-5-6-14/h2-3,8,11-12,14H,4-7,9-10H2,1H3
• InChIKey: BRCSXDINFZYCHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-6-oxo-N-{[2-(2-thienyl)-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): 1.8398912
• LogD (pH = 7.4): 1.8399172
• Log P: 1.8399175
• 摩尔折射率: 107.9586 cm^3
• 极化性: 38.308346 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: 1.75
• LOG S: -2.2
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5