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

• ChemBase编号: 634375
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: [C@]1([C@@H](CN(CC1)Cc1ncc(cc1)CC)C)(C1CCOCC1)O
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H30N2O2/c1-3-16-4-5-18(20-12-16)14-21-9-8-19(22,15(2)13-21)17-6-10-23-11-7-17/h4-5,12,15,17,22H,3,6-11,13-14H2,1-2H3/t15-,19+/m1/s1
• InChIKey: KGQJQDGHDNWFAB-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-ethylpyridin-2-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(5-ethylpyridin-2-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-ethyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28784177
• LogD (pH = 7.4): 1.4122183
• Log P: 1.8793708
• 摩尔折射率: 92.8876 cm^3
• 极化性: 36.512566 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -0.37
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4