1-cyclopentyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 670768
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(CC(C(=O)N(CCc2c(ncs2)C)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N(CCc1scnc1C)C
• InChI: InChI=1S/C18H27N3O2S/c1-13-16(24-12-19-13)9-10-20(2)18(23)14-7-8-17(22)21(11-14)15-5-3-4-6-15/h12,14-15H,3-11H2,1-2H3
• InChIKey: IICSMWKMKYSVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 1.3978072
• LogD (pH = 7.4): 1.3981314
• Log P: 1.3981354
• 摩尔折射率: 94.9323 cm^3
• 极化性: 36.630985 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: 1.7
• LOG S: -3.12
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5