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

• ChemBase编号: 724099
• 分子式: C19H28Cl2N2O2
• 平均质量: 387.34382
• 单一同位素质量: 386.15278351
• SMILES: N1(Cc2c(c(Cl)ccc2)Cl)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C19H28Cl2N2O2/c20-17-5-1-3-16(19(17)21)14-22-7-6-18(15(13-22)4-2-10-24)23-8-11-25-12-9-23/h1,3,5,15,18,24H,2,4,6-14H2/t15-,18+/m1/s1
• InChIKey: WNECXEYSYDSHOL-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,3-dichlorobenzyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5600458
• LogD (pH = 7.4): 1.7503045
• Log P: 2.86282
• 摩尔折射率: 104.283 cm^3
• 极化性: 40.948456 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.31
• LOG S: -2.99
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6