3-[(3R,4S)-4-(dimethylamino)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 451466
• 分子式: C17H28N2O2S2
• 平均质量: 356.54642
• 单一同位素质量: 356.15922015
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(s1)SCC
• InChI: InChI=1S/C17H28N2O2S2/c1-4-22-16-8-7-15(23-16)17(21)19-10-9-14(18(2)3)13(12-19)6-5-11-20/h7-8,13-14,20H,4-6,9-12H2,1-3H3/t13-,14+/m1/s1
• InChIKey: SBSQODWFNQNPKG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[5-(ethylthio)-2-thienyl]carbonyl}piperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2635523
• LogD (pH = 7.4): -0.30141073
• Log P: 2.1899512
• 摩尔折射率: 99.5345 cm^3
• 极化性: 38.414528 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: 2.04
• LOG S: -3.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7