3-(3,4-dimethoxybenzoyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 378924
• 分子式: C23H25N5O4
• 平均质量: 435.4757
• 单一同位素质量: 435.19065431
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C23H25N5O4/c1-31-20-10-9-18(12-21(20)32-2)22(29)19-4-3-11-27(14-19)23(30)17-7-5-16(6-8-17)13-28-15-24-25-26-28/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3
• InChIKey: UZQUGMINTJJTGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• 别名: (3,4-dimethoxyphenyl){1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.43586
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0430915
• LogD (pH = 7.4): 2.0430918
• Log P: 2.0430918
• 摩尔折射率: 131.9904 cm^3
• 极化性: 44.62429 Å^3
• 极化表面积: 99.44 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: 2.27
• LOG S: -3.19
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5