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

• ChemBase编号: 698426
• 分子式: C22H33N7O
• 平均质量: 411.54372
• 单一同位素质量: 411.27465871
• SMILES: n1(nnnc1)c1ccc(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1cnnn1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H33N7O/c1-3-27(22(30)19-4-6-21(7-5-19)29-17-23-24-25-29)16-18-8-14-28(15-9-18)20-10-12-26(2)13-11-20/h4-7,17-18,20H,3,8-16H2,1-2H3
• InChIKey: IOLNSIDUHNXLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.905083
• LogD (pH = 7.4): -1.5786427
• Log P: 1.1796836
• 摩尔折射率: 122.3335 cm^3
• 极化性: 45.867596 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.8
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5