N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 751140
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C21H30N6O2/c1-15-6-8-26(9-7-15)13-20-23-24-25-27(20)14-21(28)22-12-18-10-16-4-3-5-17(16)11-19(18)29-2/h10-11,15H,3-9,12-14H2,1-2H3,(H,22,28)
• InChIKey: DBMQGFPHMHUNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.895127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0244379
• LogD (pH = 7.4): 1.9325862
• Log P: 1.9738643
• 摩尔折射率: 124.8554 cm^3
• 极化性: 42.57502 Å^3
• 极化表面积: 85.17 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: 2.84
• LOG S: -4.53
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7