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

• ChemBase编号: 538759
• 分子式: C19H27ClN6O2
• 平均质量: 406.90968
• 单一同位素质量: 406.18840181
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN6O2/c1-14(2)24(3)12-17-21-22-23-26(17)13-18(27)25-10-8-19(28,9-11-25)15-4-6-16(20)7-5-15/h4-7,14,28H,8-13H2,1-3H3
• InChIKey: XEIUYRGSOVDUFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-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-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 4-(4-chlorophenyl)-1-[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22559495
• LogD (pH = 7.4): 0.77604216
• Log P: 0.82939684
• 摩尔折射率: 121.3032 cm^3
• 极化性: 41.616566 Å^3
• 极化表面积: 87.38 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: 1.02
• LOG S: -3.06
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5