N-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 372723
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H22N2O3S/c1-12-7-9-25-18(12)16-6-8-21(11-17(16)23)19(24)14-4-3-5-15(10-14)20-13(2)22/h3-5,7,9-10,16-17,23H,6,8,11H2,1-2H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: RXHBEAXSIJDOTF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]phenyl}acetamide
• 别名: N-(3-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.834866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2094905
• LogD (pH = 7.4): 2.2094905
• Log P: 2.2094908
• 摩尔折射率: 99.8492 cm^3
• 极化性: 37.1652 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.42
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3