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

• ChemBase编号: 522547
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN1C[C@H](O)CCC1
• Canonical SMILES: O[C@@H]1CCCN(C1)Cc1nnc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H29N5O/c26-18-7-4-12-24(14-18)15-20-23-22-19(13-16-8-10-21-11-9-16)25(20)17-5-2-1-3-6-17/h1-3,5-6,16,18,21,26H,4,7-15H2/t18-/m1/s1
• InChIKey: UIIFOHNILKADDO-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5206876
• LogD (pH = 7.4): -1.8808409
• Log P: 0.9812285
• 摩尔折射率: 115.0432 cm^3
• 极化性: 40.773468 Å^3
• 极化表面积: 66.21 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.58
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5