1-{[5-(1-ethylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 754752
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1(c(nnc1C1CCN(CC1)CC)CN1CCC(CC1)O)C
• Canonical SMILES: CCN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C16H29N5O/c1-3-20-8-4-13(5-9-20)16-18-17-15(19(16)2)12-21-10-6-14(22)7-11-21/h13-14,22H,3-12H2,1-2H3
• InChIKey: WVWIFZSOIQYEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-ethylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[5-(1-ethylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[5-(1-ethylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.605148
• LogD (pH = 7.4): -1.9813312
• Log P: -0.5828785
• 摩尔折射率: 90.6353 cm^3
• 极化性: 34.10071 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 0.17
• LOG S: -0.58
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4