(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1-phenylpiperidin-4-yl)piperidin-4-ol

• ChemBase编号: 789896
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C[C@H]([C@@](CC1)(C1CCOCC1)O)C)C1CCN(CC1)c1ccccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H34N2O2/c1-18-17-24(14-11-22(18,25)19-9-15-26-16-10-19)21-7-12-23(13-8-21)20-5-3-2-4-6-20/h2-6,18-19,21,25H,7-17H2,1H3/t18-,22+/m1/s1
• InChIKey: AIUKRKOERNWTDR-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1-phenylpiperidin-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1-phenylpiperidin-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1'-phenyl-4-(tetrahydro-2H-pyran-4-yl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1798149
• LogD (pH = 7.4): -0.028108668
• Log P: 2.2510345
• 摩尔折射率: 107.2615 cm^3
• 极化性: 41.592243 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3