1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 462902
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H27N7O2/c1-14(2)23(3)12-16-20-21-22-25(16)13-17(26)24-9-6-18(27,7-10-24)15-5-4-8-19-11-15/h4-5,8,11,14,27H,6-7,9-10,12-13H2,1-3H3
• InChIKey: QFSJNSZHENSTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785561
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1017923
• LogD (pH = 7.4): -1.0464164
• Log P: -0.9923203
• 摩尔折射率: 114.3415 cm^3
• 极化性: 38.842434 Å^3
• 极化表面积: 100.27 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: 7
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.89
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 6