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

• ChemBase编号: 623333
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C19H31N5O2/c1-19(7-8-19)18(26)24-11-3-14(4-12-24)17-21-20-16(22(17)2)13-23-9-5-15(25)6-10-23/h14-15,25H,3-13H2,1-2H3
• InChIKey: HYJJZPVTAIOCBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3216755
• LogD (pH = 7.4): -0.41777658
• Log P: -0.3769816
• 摩尔折射率: 102.0581 cm^3
• 极化性: 38.674747 Å^3
• 极化表面积: 74.49 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: -0.05
• LOG S: -3.1
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4