3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 578599
• 分子式: C23H32N2O
• 平均质量: 352.51298
• 单一同位素质量: 352.25146365
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H32N2O/c1-24(2)23-14-15-25(18-21(23)12-8-16-26)17-20-11-6-7-13-22(20)19-9-4-3-5-10-19/h3-7,9-11,13,21,23,26H,8,12,14-18H2,1-2H3/t21-,23+/m1/s1
• InChIKey: BWARLSTYWHFGDO-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(biphenyl-2-ylmethyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.344781
• LogD (pH = 7.4): -0.09938159
• Log P: 3.5204563
• 摩尔折射率: 110.7351 cm^3
• 极化性: 44.610584 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.66
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7