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

• ChemBase编号: 541940
• 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(CCOc1ccc(cc1)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C20H30N6O2/c1-16-4-6-18(7-5-16)28-13-12-24(3)20(27)15-26-19(21-22-23-26)14-25-10-8-17(2)9-11-25/h4-7,17H,8-15H2,1-3H3
• InChIKey: NIIUWCPYESZTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-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): 0.83110327
• LogD (pH = 7.4): 1.7392465
• Log P: 1.780524
• 摩尔折射率: 121.3885 cm^3
• 极化性: 41.542294 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.17
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8