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

• ChemBase编号: 459675
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C2CCCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H29N5O/c1-13-19-14(2)22(20-13)11-9-18-17(23)15-6-5-10-21(12-15)16-7-3-4-8-16/h15-16H,3-12H2,1-2H3,(H,18,23)
• InChIKey: OFIQPHBATXATHW-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]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.619603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.286134
• LogD (pH = 7.4): -1.4033449
• Log P: 1.3179041
• 摩尔折射率: 102.5797 cm^3
• 极化性: 35.00118 Å^3
• 极化表面积: 63.05 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: 0.82
• LOG S: -2.23
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5