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

• ChemBase编号: 756213
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1(c(nnc1C1CCN(CC1)CCCCC)CN1CCC(CC1)O)C
• Canonical SMILES: CCCCCN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C19H35N5O/c1-3-4-5-10-23-11-6-16(7-12-23)19-21-20-18(22(19)2)15-24-13-8-17(25)9-14-24/h16-17,25H,3-15H2,1-2H3
• InChIKey: OTSJFXNIUJTSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methyl-5-(1-pentylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[4-methyl-5-(1-pentylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[4-methyl-5-(1-pentylpiperidin-4-yl)-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): -3.458023
• LogD (pH = 7.4): -1.0757116
• Log P: 0.82878125
• 摩尔折射率: 104.3613 cm^3
• 极化性: 39.622982 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.25
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7