N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 586821
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(ncn[nH]1)C(=O)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H19N5O2/c21-13-3-1-2-11(8-13)9-20-6-4-12(5-7-20)18-15(22)14-16-10-17-19-14/h1-3,8,10,12,21H,4-7,9H2,(H,18,22)(H,16,17,19)
• InChIKey: XBRPSMROJKPVAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.0679812
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7724354
• LogD (pH = 7.4): -1.1426259
• Log P: -1.1671324
• 摩尔折射率: 84.4164 cm^3
• 极化性: 31.169405 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.12
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4