N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 656802
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(nnnc1)CC(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)Cn1cnnn1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C20H30N6O/c1-3-25(20(27)15-26-16-21-22-23-26)14-18-8-11-24(12-9-18)13-10-19-7-5-4-6-17(19)2/h4-7,16,18H,3,8-15H2,1-2H3
• InChIKey: KDTHOEZGJAVBSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4777982
• LogD (pH = 7.4): -0.038891207
• Log P: 1.8418751
• 摩尔折射率: 120.6613 cm^3
• 极化性: 40.779613 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.85
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7