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

• ChemBase编号: 765046
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)Cn1nnnc1CN1CCC(CC1)C)C)C
• InChI: InChI=1S/C20H30N6O2/c1-15-8-10-25(11-9-15)13-19-21-22-23-26(19)14-20(27)24(3)16(2)17-6-5-7-18(12-17)28-4/h5-7,12,15-16H,8-11,13-14H2,1-4H3
• InChIKey: DEDGAXLGRNFDTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.65700936
• LogD (pH = 7.4): 1.5651524
• Log P: 1.6064298
• 摩尔折射率: 121.2897 cm^3
• 极化性: 41.61379 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 2.43
• LOG S: -1.42
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6