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

• ChemBase编号: 350733
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H27N7O/c1-23-11-12-25(13-17(23)16-7-3-2-4-8-16)19(27)15-26-18(20-21-22-26)14-24-9-5-6-10-24/h2-4,7-8,17H,5-6,9-15H2,1H3
• InChIKey: GJIKAPLRNHYGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3-phenylpiperazin-1-yl)-2-[5-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-methyl-2-phenyl-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9123447
• LogD (pH = 7.4): 0.33214366
• Log P: 0.522825
• 摩尔折射率: 116.9784 cm^3
• 极化性: 39.890392 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: 1.66
• LOG S: 0.12
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5