1-[3-(3,4-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(piperidin-1-yl)piperidine

• ChemBase编号: 378690
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCC(N3CCCCC3)CC2)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: COc1ccc(cc1OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C26H32N6O3/c1-34-24-7-6-19(17-25(24)35-2)20-14-21(16-23(15-20)32-18-27-28-29-32)26(33)31-12-8-22(9-13-31)30-10-4-3-5-11-30/h6-7,14-18,22H,3-5,8-13H2,1-2H3
• InChIKey: FVBUZSWRDKGEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(piperidin-1-yl)piperidine
• IUPAC传统名: 1-[3-(3,4-dimethoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-4-(piperidin-1-yl)piperidine
• 别名: 1'-{[3',4'-dimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.88482064
• LogD (pH = 7.4): 0.34217602
• Log P: 2.5177176
• 摩尔折射率: 137.5204 cm^3
• 极化性: 52.954525 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.97
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4