1-cyclopentyl-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 412073
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C(=O)CC1)C1CCCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H27N5O2/c1-12-19-13(2)22(20-12)10-9-18-17(24)14-7-8-16(23)21(11-14)15-5-3-4-6-15/h14-15H,3-11H2,1-2H3,(H,18,24)
• InChIKey: JZQREWQPSACEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.433856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4360275
• LogD (pH = 7.4): 0.43694615
• Log P: 0.4369579
• 摩尔折射率: 102.2052 cm^3
• 极化性: 34.719433 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.76
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5