1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 532431
• 分子式: C22H33N7O3
• 平均质量: 443.54252
• 单一同位素质量: 443.26448795
• SMILES: c1(n(nnn1)CCCC(=O)N1C(CN(c2ccc(cc2)OC)CC1)C)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H33N7O3/c1-18-16-27(19-5-7-20(31-2)8-6-19)10-11-28(18)22(30)4-3-9-29-21(23-24-25-29)17-26-12-14-32-15-13-26/h5-8,18H,3-4,9-17H2,1-2H3
• InChIKey: FNARWZNDTUYXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 4-[(1-{4-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.72218704
• LogD (pH = 7.4): 0.7890911
• Log P: 0.78998476
• 摩尔折射率: 135.064 cm^3
• 极化性: 46.43293 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.58
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7