(3R,4R)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 793603
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: [C@]1([C@@H](CN(Cc2c(c(c(cn2)C)OC)C)CC1)C)(C1CCOCC1)O
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-14-11-21-18(16(3)19(14)24-4)13-22-8-7-20(23,15(2)12-22)17-5-9-25-10-6-17/h11,15,17,23H,5-10,12-13H2,1-4H3/t15-,20+/m1/s1
• InChIKey: QSHNOIPGBQXEGN-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25228482
• LogD (pH = 7.4): 1.3354883
• Log P: 1.7905523
• 摩尔折射率: 99.791 cm^3
• 极化性: 38.95319 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.06
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4