[(3R,5R)-5-[(dimethylamino)methyl]-1-(3-phenoxybenzoyl)piperidin-3-yl]methanol

• ChemBase编号: 553882
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2cc(Oc3ccccc3)ccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-23(2)13-17-11-18(16-25)15-24(14-17)22(26)19-7-6-10-21(12-19)27-20-8-4-3-5-9-20/h3-10,12,17-18,25H,11,13-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: BHCXUEKXAVQKNH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(3-phenoxybenzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(3-phenoxybenzoyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-[(dimethylamino)methyl]-1-(3-phenoxybenzoyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1137708
• LogD (pH = 7.4): 0.1744556
• Log P: 2.27034
• 摩尔折射率: 107.6424 cm^3
• 极化性: 41.478672 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6