N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 586721
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n1(nnnc1)c1ccc(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc(cc1)n1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C22H26N6O/c1-26-14-12-20(13-15-26)27(16-11-18-5-3-2-4-6-18)22(29)19-7-9-21(10-8-19)28-17-23-24-25-28/h2-10,17,20H,11-16H2,1H3
• InChIKey: GHJDLOBYSJQNRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49306136
• LogD (pH = 7.4): 1.2645779
• Log P: 2.348603
• 摩尔折射率: 116.6834 cm^3
• 极化性: 43.615932 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: 2.08
• LOG S: -3.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6