(3R,4R)-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 696754
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: [C@]1([C@@H](CN(CC1)Cc1cc(Cn2ncnc2)c(cc1)OC)C)(C1CCOCC1)O
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c1-17-12-25(8-7-22(17,27)20-5-9-29-10-6-20)13-18-3-4-21(28-2)19(11-18)14-26-16-23-15-24-26/h3-4,11,15-17,20,27H,5-10,12-14H2,1-2H3/t17-,22+/m1/s1
• InChIKey: JMQNTFRAAAKMGY-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6149229
• LogD (pH = 7.4): 0.10783887
• Log P: 1.3657236
• 摩尔折射率: 125.0778 cm^3
• 极化性: 43.606533 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.68
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6