[(3R,5S)-1-[(2,3-dichlorophenyl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 838362
• 分子式: C18H26Cl2N2O2
• 平均质量: 373.31724
• 单一同位素质量: 372.13713344
• SMILES: N1(Cc2c(c(Cl)ccc2)Cl)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@@H](CN(C1)Cc1cccc(c1Cl)Cl)CN1CCOCC1
• InChI: InChI=1S/C18H26Cl2N2O2/c19-17-3-1-2-16(18(17)20)12-22-10-14(8-15(11-22)13-23)9-21-4-6-24-7-5-21/h1-3,14-15,23H,4-13H2/t14-,15-/m1/s1
• InChIKey: IHBOOXOBJHOSAL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-1-[(2,3-dichlorophenyl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-1-[(2,3-dichlorophenyl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5S*)-1-(2,3-dichlorobenzyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78029287
• LogD (pH = 7.4): 1.5735533
• Log P: 2.4030461
• 摩尔折射率: 99.7566 cm^3
• 极化性: 39.11141 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 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: -3.12
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5