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

• ChemBase编号: 845692
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1C1CCN(CC1)CCC=C(C)C)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CCC=C(C)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)5-4-10-24-11-6-17(7-12-24)20-22-21-19(23(20)3)15-25-13-8-18(26)9-14-25/h5,17-18,26H,4,6-15H2,1-3H3
• InChIKey: BEFZSAYPDLAZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(4-methylpent-3-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-methyl-5-[1-(4-methylpent-3-en-1-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({4-methyl-5-[1-(4-methylpent-3-en-1-yl)piperidin-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): -3.5428038
• LogD (pH = 7.4): -1.106808
• Log P: 0.7102209
• 摩尔折射率: 109.7599 cm^3
• 极化性: 41.2239 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.94
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6