2-({4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 596078
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@H](CO)C[C@@H](C1)CN(C)C
• InChI: InChI=1S/C18H28N2O3S/c1-19(2)10-14-9-15(13-22)12-20(11-14)18(23)16-3-5-17(6-4-16)24-8-7-21/h3-6,14-15,21-22H,7-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: HGJRYRBWGHHGCX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 15.154597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9356284
• LogD (pH = 7.4): -1.6474019
• Log P: 0.44848248
• 摩尔折射率: 100.656 cm^3
• 极化性: 38.500168 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.37
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7