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

• ChemBase编号: 741716
• 分子式: C21H29N7O2
• 平均质量: 411.50066
• 单一同位素质量: 411.2382732
• SMILES: C1(=O)N(c2c(C1NC(=O)CCCn1c(nnn1)CN1CCC(CC1)C)cccc2)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC1c2ccccc2N(C1=O)C
• InChI: InChI=1S/C21H29N7O2/c1-15-9-12-27(13-10-15)14-18-23-24-25-28(18)11-5-8-19(29)22-20-16-6-3-4-7-17(16)26(2)21(20)30/h3-4,6-7,15,20H,5,8-14H2,1-2H3,(H,22,29)
• InChIKey: PKXAMXQRGNUZOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.786828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7713143
• LogD (pH = 7.4): 0.5395355
• Log P: 0.6645857
• 摩尔折射率: 126.1305 cm^3
• 极化性: 43.2614 Å^3
• 极化表面积: 96.25 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: 1
• Log P: 1.89
• LOG S: -2.9
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7