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

• ChemBase编号: 520209
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)C2CC2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C18H29N5O2/c1-21-16(12-22-9-6-15(24)7-10-22)19-20-17(21)14-3-2-8-23(11-14)18(25)13-4-5-13/h13-15,24H,2-12H2,1H3
• InChIKey: JQXMTOIVRHHVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-cyclopropanecarbonylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[5-(1-cyclopropanecarbonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
• 别名: 1-({5-[1-(cyclopropylcarbonyl)piperidin-3-yl]-4-methyl-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): -1.7207515
• LogD (pH = 7.4): -0.8177791
• Log P: -0.7770884
• 摩尔折射率: 97.4031 cm^3
• 极化性: 36.83861 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: -0.54
• LOG S: -2.58
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4