2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 552626
• 分子式: C18H27ClN2O2S
• 平均质量: 370.93718
• 单一同位素质量: 370.14817679
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C18H27ClN2O2S/c1-20(2)8-14-7-15(11-22)10-21(9-14)18(23)13-24-12-16-5-3-4-6-17(16)19/h3-6,14-15,22H,7-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: KJIZQJBRZQDUNW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: {(3R*,5R*)-1-{[(2-chlorobenzyl)thio]acetyl}-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6299196
• LogD (pH = 7.4): -0.3416989
• Log P: 1.7541928
• 摩尔折射率: 102.6779 cm^3
• 极化性: 39.98527 Å^3
• 极化表面积: 43.78 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: 2.16
• LOG S: -4.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7