N-(2-hydroxyethyl)-1-{1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 794267
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: c1(nnn(c1)C1CN(C(=O)[C@@H]2CC[C@@H](CC2)O)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C17H27N5O4/c23-9-7-18-16(25)15-11-22(20-19-15)13-2-1-8-21(10-13)17(26)12-3-5-14(24)6-4-12/h11-14,23-24H,1-10H2,(H,18,25)/t12-,13?,14+
• InChIKey: RHKYWVPPVULSBL-XMGJGUJMSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-{1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-{1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(cis-4-hydroxycyclohexyl)carbonyl]piperidin-3-yl}-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693387
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.77181995
• LogD (pH = 7.4): -0.77183783
• Log P: -0.7718182
• 摩尔折射率: 105.587 cm^3
• 极化性: 36.005566 Å^3
• 极化表面积: 120.58 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: 6
• 质子供体: 3
• Log P: -1.83
• LOG S: -1.61
• 极化表面积: 120.58 Å^2
• 可自由旋转的化学键: 5