1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase编号: 709578
• 分子式: C20H31N9O
• 平均质量: 413.51984
• 单一同位素质量: 413.26515666
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H31N9O/c1-15-4-6-26(7-5-15)13-18-23-24-25-29(18)14-19(30)27-8-10-28(11-9-27)20-17(3)21-12-16(2)22-20/h12,15H,4-11,13-14H2,1-3H3
• InChIKey: RVNNNWCAGZFXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC传统名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 2,5-dimethyl-3-[4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-1-piperazinyl]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.1668394
• LogD (pH = 7.4): -0.25813884
• Log P: -0.21685421
• 摩尔折射率: 127.5264 cm^3
• 极化性: 43.12233 Å^3
• 极化表面积: 96.17 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: 8
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.06
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5