2-(2-chlorophenyl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 773719
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C19H27ClN2O3/c20-18-4-2-1-3-17(18)10-19(24)22-12-15(9-16(13-22)14-23)11-21-5-7-25-8-6-21/h1-4,15-16,23H,5-14H2/t15-,16+/m1/s1
• InChIKey: BLIINAAMXPLTQH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3S*,5R*)-1-[(2-chlorophenyl)acetyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6396003
• LogD (pH = 7.4): 0.8923154
• Log P: 1.1357623
• 摩尔折射率: 99.3323 cm^3
• 极化性: 38.73888 Å^3
• 极化表面积: 53.01 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: 0.99
• LOG S: -3.09
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5