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

• ChemBase编号: 726030
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C12H21N5O2/c1-9(2)17-7-11(14-15-17)13-12(19)16-6-4-3-5-10(16)8-18/h7,9-10,18H,3-6,8H2,1-2H3,(H,13,19)
• InChIKey: UWPMDRQWLNJVFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.858927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9596167
• LogD (pH = 7.4): 0.9594753
• Log P: 0.9596187
• 摩尔折射率: 84.2369 cm^3
• 极化性: 26.893515 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: -0.86
• LOG S: -1.73
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3