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

• ChemBase编号: 817207
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H27N5O3/c1-15-12-24(9-8-20(15,27)18-6-10-28-11-7-18)19(26)17-4-2-16(3-5-17)13-25-14-21-22-23-25/h2-5,14-15,18,27H,6-13H2,1H3/t15-,20+/m1/s1
• InChIKey: QPYFLNVZENGRMW-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]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): 0.51811564
• LogD (pH = 7.4): 0.5181159
• Log P: 0.51811594
• 摩尔折射率: 118.3428 cm^3
• 极化性: 39.735386 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.38
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4