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

• ChemBase编号: 332229
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C(C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H27N5O/c1-11(2)19-8-5-6-14(10-19)15(21)16-7-9-20-13(4)17-12(3)18-20/h11,14H,5-10H2,1-4H3,(H,16,21)
• InChIKey: BRQKOECRQNKGGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.626901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7419264
• LogD (pH = 7.4): -1.5144216
• Log P: 0.8019204
• 摩尔折射率: 95.3339 cm^3
• 极化性: 32.04795 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: 0.21
• LOG S: -2.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5