2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 750918
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(nnnc1C)CC(=O)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cn1nnnc1C)CCc1ccccc1
• InChI: InChI=1S/C18H26N6O/c1-15-19-20-21-24(15)14-18(25)23(17-9-11-22(2)12-10-17)13-8-16-6-4-3-5-7-16/h3-7,17H,8-14H2,1-2H3
• InChIKey: FYWFRZASBBOJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• 别名: N-(1-methyl-4-piperidinyl)-2-(5-methyl-1H-tetrazol-1-yl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2112043
• LogD (pH = 7.4): -0.45419914
• Log P: 0.63410974
• 摩尔折射率: 110.4942 cm^3
• 极化性: 37.17313 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.64
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6