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

• ChemBase编号: 367422
• 分子式: C21H30N6O3
• 平均质量: 414.5013
• 单一同位素质量: 414.23793885
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H30N6O3/c1-16-12-25(13-17(2)30-16)14-19-22-23-24-27(19)15-20(28)26-10-8-21(29,9-11-26)18-6-4-3-5-7-18/h3-7,16-17,29H,8-15H2,1-2H3/t16-,17+
• InChIKey: NWKMCMAWBRXRCG-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
• 别名: 1-[(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)acetyl]-4-phenyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.997463
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0064327694
• LogD (pH = 7.4): 0.06580667
• Log P: 0.06661877
• 摩尔折射率: 125.2431 cm^3
• 极化性: 43.385075 Å^3
• 极化表面积: 96.61 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: 8
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.89
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5