[(3S,5R)-1-[(5-chlorothiophen-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 682688
• 分子式: C14H23ClN2OS
• 平均质量: 302.86322
• 单一同位素质量: 302.12196205
• SMILES: N1(Cc2sc(cc2)Cl)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C14H23ClN2OS/c1-16(2)6-11-5-12(10-18)8-17(7-11)9-13-3-4-14(15)19-13/h3-4,11-12,18H,5-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: XQNVEAVJWUJTPL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[(5-chlorothiophen-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[(5-chlorothiophen-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-[(5-chloro-2-thienyl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4661012
• LogD (pH = 7.4): -0.44654575
• Log P: 2.096379
• 摩尔折射率: 81.9271 cm^3
• 极化性: 32.266075 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.24
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5