1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 533055
• 分子式: C20H27N7O3
• 平均质量: 413.47348
• 单一同位素质量: 413.21753776
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H27N7O3/c1-30-17-6-4-5-16(13-17)20(29)26-11-9-25(10-12-26)19(28)15-27-18(21-22-23-27)14-24-7-2-3-8-24/h4-6,13H,2-3,7-12,14-15H2,1H3
• InChIKey: RKVDHOUCHCGVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(3-methoxybenzoyl)-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2340926
• LogD (pH = 7.4): -0.37412596
• Log P: -0.3380177
• 摩尔折射率: 124.1005 cm^3
• 极化性: 41.939335 Å^3
• 极化表面积: 96.69 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: 0.92
• LOG S: -0.15
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5