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

• ChemBase编号: 849757
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H28N6O2/c1-15(2)24(3)13-18-21-22-23-26(18)14-19(27)25-11-7-10-17(12-25)20(28)16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3
• InChIKey: WSFFPSRMWKPRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzoylpiperidin-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-(3-benzoylpiperidin-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]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.393805
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.755101
• LogD (pH = 7.4): 1.2311255
• Log P: 1.2423079
• 摩尔折射率: 120.3169 cm^3
• 极化性: 40.99737 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.12
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6