1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 366009
• 分子式: C20H28ClN7O2
• 平均质量: 433.93502
• 单一同位素质量: 433.19930085
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C20H28ClN7O2/c1-15-11-25(12-16(2)30-15)13-19-22-23-24-28(19)14-20(29)27-9-7-26(8-10-27)18-6-4-3-5-17(18)21/h3-6,15-16H,7-14H2,1-2H3/t15-,16+
• InChIKey: OXCUJMFGFDOUIZ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (2R*,6S*)-4-[(1-{2-[4-(2-chlorophenyl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3824126
• LogD (pH = 7.4): 1.4417897
• Log P: 1.4426018
• 摩尔折射率: 128.37 cm^3
• 极化性: 43.9698 Å^3
• 极化表面积: 79.62 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: 1.68
• LOG S: -2.23
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5