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

• ChemBase编号: 334617
• 分子式: C22H33N7O
• 平均质量: 411.54372
• 单一同位素质量: 411.27465871
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C22H33N7O/c1-18-7-9-20(10-8-18)27-13-14-28(19(2)15-27)22(30)17-29-21(23-24-25-29)16-26-11-5-3-4-6-12-26/h7-10,19H,3-6,11-17H2,1-2H3
• InChIKey: YNEACFGGJDDTAO-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-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone
• 别名: 1-[(1-{2-[2-methyl-4-(4-methylphenyl)-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): 1.221502
• LogD (pH = 7.4): 2.3716214
• Log P: 2.4488387
• 摩尔折射率: 131.8561 cm^3
• 极化性: 44.95252 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: 2.61
• LOG S: -2.69
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5