1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 577561
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C18H26N8O/c1-15-5-4-6-16(19-15)24-9-11-25(12-10-24)18(27)14-26-17(20-21-22-26)13-23-7-2-3-8-23/h4-6H,2-3,7-14H2,1H3
• InChIKey: PKNAZPYJJMSYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-methylpyridin-2-yl)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-(6-methylpyridin-2-yl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(6-methyl-2-pyridinyl)-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): -2.268709
• LogD (pH = 7.4): -0.10371268
• Log P: 0.13786028
• 摩尔折射率: 115.9422 cm^3
• 极化性: 38.56005 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.03
• LOG S: -1.57
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5