1-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 361228
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H29N7O2/c1-29-18-7-3-2-6-17(18)14-25-10-12-26(13-11-25)20(28)16-27-19(21-22-23-27)15-24-8-4-5-9-24/h2-3,6-7H,4-5,8-16H2,1H3
• InChIKey: OQHMFFUHPAOBCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methoxyphenyl)methyl]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-[(2-methoxyphenyl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(2-methoxybenzyl)-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): -1.5825013
• LogD (pH = 7.4): 0.22346364
• Log P: 0.30538666
• 摩尔折射率: 123.7714 cm^3
• 极化性: 42.420635 Å^3
• 极化表面积: 79.62 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: 1.74
• LOG S: 0.42
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6