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

• ChemBase编号: 328028
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C21H31N7O2/c1-17-7-9-25(10-8-17)15-20-22-23-24-28(20)16-21(29)27-13-11-26(12-14-27)18-3-5-19(30-2)6-4-18/h3-6,17H,7-16H2,1-2H3
• InChIKey: XDYKHQZCMRXIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)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-(4-methoxyphenyl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 1-(4-methoxyphenyl)-4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.24098408
• LogD (pH = 7.4): 1.162175
• Log P: 1.2036215
• 摩尔折射率: 128.8069 cm^3
• 极化性: 43.88112 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.9
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5