3,5,7-trimethyl-2-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 401265
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(c2nnn[nH]2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C18H22N6O/c1-10-8-11(2)15-14(9-10)12(3)16(19-15)18(25)24-6-4-13(5-7-24)17-20-22-23-21-17/h8-9,13,19H,4-7H2,1-3H3,(H,20,21,22,23)
• InChIKey: MLYJZHRXXJSXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 3,5,7-trimethyl-2-{[4-(1H-tetrazol-5-yl)piperidin-1-yl]carbonyl}-1H-indole

理论计算性质

Provided by Chembridge

• LOG S: -3.06
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 1.63

JChem

• 摩尔折射率: 99.5149 cm^3
• 极化性: 36.79712 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 4.371386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4424994
• LogD (pH = 7.4): 0.8829924
• Log P: 2.4788222