1-(4-methyl-3-phenylpiperazin-1-yl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 391653
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(N(CC1)C)c1ccccc1)CN1CCOCC1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H31N7O2/c1-25-10-11-27(16-19(25)18-6-3-2-4-7-18)21(29)8-5-9-28-20(22-23-24-28)17-26-12-14-30-15-13-26/h2-4,6-7,19H,5,8-17H2,1H3
• InChIKey: ZPYWAJVFAPDNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3-phenylpiperazin-1-yl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-(4-methyl-3-phenylpiperazin-1-yl)-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 4-({1-[4-(4-methyl-3-phenyl-1-piperazinyl)-4-oxobutyl]-1H-tetrazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2445257
• LogD (pH = 7.4): 0.2418951
• Log P: 0.424201
• 摩尔折射率: 127.9663 cm^3
• 极化性: 44.274235 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: 1.14
• LOG S: 0.24
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7