1-cyclopentanecarbonyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 756032
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: n1c(csc1CCC)CNC(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: CCCc1scc(n1)CNC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C19H29N3O2S/c1-2-5-17-21-16(13-25-17)12-20-18(23)14-8-10-22(11-9-14)19(24)15-6-3-4-7-15/h13-15H,2-12H2,1H3,(H,20,23)
• InChIKey: HCMWMVHSUNXRKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.214126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3080106
• LogD (pH = 7.4): 2.3087392
• Log P: 2.3087485
• 摩尔折射率: 98.9287 cm^3
• 极化性: 38.466824 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.18
• LOG S: -3.71
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6