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

• ChemBase编号: 357996
• 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(Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccnc1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C18H26N8O/c27-18(15-26-17(20-21-22-26)14-23-6-1-2-7-23)25-10-8-24(9-11-25)13-16-4-3-5-19-12-16/h3-5,12H,1-2,6-11,13-15H2
• InChIKey: BXYWQSMBDBPXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(3-pyridinylmethyl)-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): -2.5632963
• LogD (pH = 7.4): -0.8283641
• Log P: -0.75461453
• 摩尔折射率: 115.1513 cm^3
• 极化性: 39.007893 Å^3
• 极化表面积: 83.28 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: 0.32
• LOG S: 1.28
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6