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

• ChemBase编号: 766969
• 分子式: C22H34N6O2
• 平均质量: 414.54436
• 单一同位素质量: 414.27432436
• SMILES: c1(n(nnn1)CCCC(=O)N(C(c1cc(OC)ccc1)C)C)CN1CCC(CC1)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)CCCn1nnnc1CN1CCC(CC1)C)C)C
• InChI: InChI=1S/C22H34N6O2/c1-17-10-13-27(14-11-17)16-21-23-24-25-28(21)12-6-9-22(29)26(3)18(2)19-7-5-8-20(15-19)30-4/h5,7-8,15,17-18H,6,9-14,16H2,1-4H3
• InChIKey: NGCWJOGPMHRMJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6962036
• LogD (pH = 7.4): 2.0070717
• Log P: 2.1321037
• 摩尔折射率: 130.7441 cm^3
• 极化性: 45.291794 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.36
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8