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

• ChemBase编号: 428611
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C21H31N7O/c1-25-13-14-27(15-19(25)18-9-5-4-6-10-18)21(29)17-28-20(22-23-24-28)16-26-11-7-2-3-8-12-26/h4-6,9-10,19H,2-3,7-8,11-17H2,1H3
• InChIKey: CLHFIDXTXKDLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(4-methyl-3-phenylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
• 别名: 1-({1-[2-(4-methyl-3-phenyl-1-piperazinyl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)azepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3404857
• LogD (pH = 7.4): 1.1803507
• Log P: 1.4119623
• 摩尔折射率: 126.1804 cm^3
• 极化性: 43.56965 Å^3
• 极化表面积: 70.39 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: 2.77
• LOG S: -0.52
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5