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

• ChemBase编号: 583670
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H29N3O2S/c1-13-14(2)25-17(21-13)7-10-20-18(23)15-8-11-22(12-9-15)19(24)16-5-3-4-6-16/h15-16H,3-12H2,1-2H3,(H,20,23)
• InChIKey: HBMJBBCEONFOKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.62209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0453472
• LogD (pH = 7.4): 2.0465028
• Log P: 2.0465176
• 摩尔折射率: 99.4565 cm^3
• 极化性: 38.38837 Å^3
• 极化表面积: 62.3 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: 2.56
• LOG S: -4.04
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5