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

• ChemBase编号: 748963
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1CC(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)C(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C14H25N5O2/c1-10(2)19-11(3)15-12(17-19)16-13(21)18-7-5-6-14(4,8-18)9-20/h10,20H,5-9H2,1-4H3,(H,16,17,21)
• InChIKey: MGGVGIAXGBRAMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.649353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9539049
• LogD (pH = 7.4): 0.95388234
• Log P: 0.9539056
• 摩尔折射率: 93.8091 cm^3
• 极化性: 30.473162 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.89
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3