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

• ChemBase编号: 787780
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@]1([C@@H](CN(CC1)Cc1nccc(c1)OC)C)(C1CCOCC1)O
• Canonical SMILES: COc1ccnc(c1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H28N2O3/c1-14-12-20(13-16-11-17(22-2)3-7-19-16)8-6-18(14,21)15-4-9-23-10-5-15/h3,7,11,14-15,21H,4-6,8-10,12-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: ZJXAJTKNMUVOAC-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-methoxypyridin-2-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(4-methoxypyridin-2-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(4-methoxy-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): -1.0522707
• LogD (pH = 7.4): 0.4955352
• Log P: 0.7637095
• 摩尔折射率: 89.7086 cm^3
• 极化性: 35.422424 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: 0.63
• LOG S: -1.07
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4