1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase编号: 780335
• 分子式: C22H33N7O
• 平均质量: 411.54372
• 单一同位素质量: 411.27465871
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H33N7O/c1-17-7-9-26(10-8-17)15-21-23-24-25-29(21)16-22(30)28-13-11-27(12-14-28)20-6-4-5-18(2)19(20)3/h4-6,17H,7-16H2,1-3H3
• InChIKey: CQOUIQAQIYYOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 1-(2,3-dimethylphenyl)-4-({5-[(4-methyl-1-piperidinyl)methyl]-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): 1.4303657
• LogD (pH = 7.4): 2.346752
• Log P: 2.3881354
• 摩尔折射率: 132.4261 cm^3
• 极化性: 44.87679 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: 2.5
• LOG S: -3.51
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5