N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 783730
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: c1([nH]nnc1)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C12H21N5O2/c18-9-10-4-1-2-6-17(10)7-3-5-13-12(19)11-8-14-16-15-11/h8,10,18H,1-7,9H2,(H,13,19)(H,14,15,16)
• InChIKey: HRZYHFQPJXBQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.029359
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3781676
• LogD (pH = 7.4): -2.784624
• Log P: -2.7446635
• 摩尔折射率: 72.944 cm^3
• 极化性: 27.150919 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.19
• LOG S: -2.62
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6