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

• ChemBase编号: 346003
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H22N2O4S/c1-12-6-8-26-18(12)15-5-7-21(10-16(15)22)19(24)13-3-2-4-14(9-13)25-11-17(20)23/h2-4,6,8-9,15-16,22H,5,7,10-11H2,1H3,(H2,20,23)/t15-,16-/m1/s1
• InChIKey: QHRHREBVYLTHQD-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4851496
• LogD (pH = 7.4): 1.4851497
• Log P: 1.4851497
• 摩尔折射率: 99.3562 cm^3
• 极化性: 37.883358 Å^3
• 极化表面积: 92.86 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.88
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5