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

• ChemBase编号: 744151
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: n1c(c(sc1C)CNC(=O)C1CN(C2CCCC2)CCC1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CCCN(C1)C1CCCC1)C
• InChI: InChI=1S/C18H29N3OS/c1-3-16-17(23-13(2)20-16)11-19-18(22)14-7-6-10-21(12-14)15-8-4-5-9-15/h14-15H,3-12H2,1-2H3,(H,19,22)
• InChIKey: WZMWJAXMAFJIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.528947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80888116
• LogD (pH = 7.4): 0.013874147
• Log P: 2.661299
• 摩尔折射率: 94.6123 cm^3
• 极化性: 36.83826 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.75
• LOG S: -4.0
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5