2,4-dichloro-3-{[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 333043
• 分子式: C17H26Cl2N2O2
• 平均质量: 361.30654
• 单一同位素质量: 360.13713344
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C17H26Cl2N2O2/c1-20(2)15-7-8-21(10-12(15)4-3-9-22)11-13-14(18)5-6-16(23)17(13)19/h5-6,12,15,22-23H,3-4,7-11H2,1-2H3/t12-,15+/m1/s1
• InChIKey: SQCDZNDUAHDCCF-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-3-{[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2,4-dichloro-3-{[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methyl}phenol
• 别名: 2,4-dichloro-3-{[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.3812237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5699786
• LogD (pH = 7.4): 1.150623
• Log P: 1.4162629
• 摩尔折射率: 97.1894 cm^3
• 极化性: 37.90064 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 2.41
• LOG S: -2.31
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6