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

• ChemBase编号: 567608
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H27N7O2/c1-23-7-8-25(13-17(23)16-5-3-2-4-6-16)19(27)15-26-18(20-21-22-26)14-24-9-11-28-12-10-24/h2-6,17H,7-15H2,1H3
• InChIKey: QTPYCXAZFTYZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3-phenylpiperazin-1-yl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-methyl-3-phenylpiperazin-1-yl)-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-({1-[2-(4-methyl-3-phenyl-1-piperazinyl)-2-oxoethyl]-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): -1.6555163
• LogD (pH = 7.4): -0.25623742
• Log P: -0.10147294
• 摩尔折射率: 118.5119 cm^3
• 极化性: 40.59969 Å^3
• 极化表面积: 79.62 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: 0.94
• LOG S: 1.06
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5