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

• ChemBase编号: 631971
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC1)CCCCC)C
• Canonical SMILES: CCCCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C19H35N5O/c1-3-4-5-10-23-11-6-7-16(14-23)19-21-20-18(22(19)2)15-24-12-8-17(25)9-13-24/h16-17,25H,3-15H2,1-2H3
• InChIKey: SDKFTKJCHIBCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methyl-5-(1-pentylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[4-methyl-5-(1-pentylpiperidin-3-yl)-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[4-methyl-5-(1-pentylpiperidin-3-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): -3.2666662
• LogD (pH = 7.4): -0.8592965
• Log P: 0.9846887
• 摩尔折射率: 104.2073 cm^3
• 极化性: 39.62268 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: 1.81
• LOG S: -2.29
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7