N-[2-(1H-indol-3-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 779664
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N7O/c1-15-7-10-26(11-8-15)13-19-23-24-25-27(19)14-20(28)21-9-6-16-12-22-18-5-3-2-4-17(16)18/h2-5,12,15,22H,6-11,13-14H2,1H3,(H,21,28)
• InChIKey: KBIIAGQXSOPXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.210784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5618467
• LogD (pH = 7.4): 1.4699951
• Log P: 1.5112733
• 摩尔折射率: 121.3525 cm^3
• 极化性: 42.446243 Å^3
• 极化表面积: 91.73 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: 6
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.72
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7