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

• ChemBase编号: 774963
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(n(nnn1)CCCC(=O)NC1c2c(CC1)cccc2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C21H30N6O/c1-16-10-13-26(14-11-16)15-20-23-24-25-27(20)12-4-7-21(28)22-19-9-8-17-5-2-3-6-18(17)19/h2-3,5-6,16,19H,4,7-15H2,1H3,(H,22,28)
• InChIKey: FQBWYJBOVGFTLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.139238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.757848
• LogD (pH = 7.4): 2.0687163
• Log P: 2.1937482
• 摩尔折射率: 122.5462 cm^3
• 极化性: 42.03948 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.79
• LOG S: -3.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7