(3R,4R)-3-methyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 582485
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)ccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C20H27N5O3/c1-14-13-24(9-8-20(14,27)17-6-10-28-11-7-17)19(26)16-4-3-5-18(12-16)25-15(2)21-22-23-25/h3-5,12,14,17,27H,6-11,13H2,1-2H3/t14-,20+/m1/s1
• InChIKey: FXXMPSBKRQLTDE-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.57466555
• LogD (pH = 7.4): 0.57466596
• Log P: 0.574666
• 摩尔折射率: 107.6292 cm^3
• 极化性: 40.39151 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.41
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3