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

• ChemBase编号: 347387
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1nc([nH]c1CCNC(=O)C1CN(C(C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C14H25N5O/c1-10(2)19-8-4-5-12(9-19)14(20)15-7-6-13-16-11(3)17-18-13/h10,12H,4-9H2,1-3H3,(H,15,20)(H,16,17,18)
• InChIKey: JOWKWTKYEKBBQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.705402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7407255
• LogD (pH = 7.4): -2.6207411
• Log P: -0.57538044
• 摩尔折射率: 80.353 cm^3
• 极化性: 30.298313 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: 0.08
• LOG S: -2.62
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5