[(3S,5R)-1-[(3-chloro-4-methoxyphenyl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 539973
• 分子式: C17H27ClN2O2
• 平均质量: 326.86148
• 单一同位素质量: 326.17610579
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(C)C)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C17H27ClN2O2/c1-19(2)8-14-6-15(12-21)11-20(10-14)9-13-4-5-17(22-3)16(18)7-13/h4-5,7,14-15,21H,6,8-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: YSYZOVGSKCXRPX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[(3-chloro-4-methoxyphenyl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[(3-chloro-4-methoxyphenyl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(3-chloro-4-methoxybenzyl)-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6472158
• LogD (pH = 7.4): -0.67400724
• Log P: 1.8598305
• 摩尔折射率: 92.3405 cm^3
• 极化性: 36.083843 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: 1.57
• LOG S: -2.63
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6