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

• ChemBase编号: 622245
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n1(nnnc1)c1cc(C(=O)N2C(CC)CCCC2)cc(c2c(c(c(cc2)OC)OC)OC)c1
• Canonical SMILES: CCC1CCCCN1C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C24H29N5O4/c1-5-18-8-6-7-11-28(18)24(30)17-12-16(13-19(14-17)29-15-25-26-27-29)20-9-10-21(31-2)23(33-4)22(20)32-3/h9-10,12-15,18H,5-8,11H2,1-4H3
• InChIKey: OXAJDXBKXSMAAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2723374
• LogD (pH = 7.4): 3.2723377
• Log P: 3.2723377
• 摩尔折射率: 127.4753 cm^3
• 极化性: 49.154293 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.75
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 3