1-cyclohexyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 780223
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1nc([nH]c1CCNC(=O)C1CCN(CC1)C1CCCCC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C17H29N5O/c1-13-19-16(21-20-13)7-10-18-17(23)14-8-11-22(12-9-14)15-5-3-2-4-6-15/h14-15H,2-12H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: NGVMMRXDSYDXDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.76395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9114153
• LogD (pH = 7.4): -2.084335
• Log P: 0.12606648
• 摩尔折射率: 92.3538 cm^3
• 极化性: 35.089962 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.22
• LOG S: -2.57
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5