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

• ChemBase编号: 602607
• 分子式: C21H32N6O3
• 平均质量: 416.51718
• 单一同位素质量: 416.25358891
• SMILES: c1(n(nnn1)CCCC(=O)NCc1c(cc(cc1)OC)OC)CN1CCC(CC1)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C21H32N6O3/c1-16-8-11-26(12-9-16)15-20-23-24-25-27(20)10-4-5-21(28)22-14-17-6-7-18(29-2)13-19(17)30-3/h6-7,13,16H,4-5,8-12,14-15H2,1-3H3,(H,22,28)
• InChIKey: OKDJJLISHYSHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.984894
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.10171871
• LogD (pH = 7.4): 1.2091494
• Log P: 1.3341814
• 摩尔折射率: 127.8918 cm^3
• 极化性: 44.14662 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.79
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8