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

• ChemBase编号: 781409
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C2CCCC2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C19H33N5O/c1-22-18(14-23-11-8-17(25)9-12-23)20-21-19(22)15-5-4-10-24(13-15)16-6-2-3-7-16/h15-17,25H,2-14H2,1H3
• InChIKey: YBLIUAQSSCWWKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.747144
• LogD (pH = 7.4): -1.4715834
• Log P: 0.5709229
• 摩尔折射率: 102.1459 cm^3
• 极化性: 38.894905 Å^3
• 极化表面积: 57.42 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: 1.18
• LOG S: -1.73
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4