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

• ChemBase编号: 854780
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C20H29N7O/c28-20(26-14-12-25(13-15-26)18-8-4-3-5-9-18)17-27-19(21-22-23-27)16-24-10-6-1-2-7-11-24/h3-5,8-9H,1-2,6-7,10-17H2
• InChIKey: YNCFMMJJIYVSNI-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-phenylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
• 别名: 1-({1-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-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): 0.30184385
• LogD (pH = 7.4): 1.4417577
• Log P: 1.5188423
• 摩尔折射率: 122.3961 cm^3
• 极化性: 41.351536 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: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.68
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5