(3S,4R)-1-[4-methoxy-3-(methoxymethyl)benzoyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 338134
• 分子式: C20H25NO4S
• 平均质量: 375.4818
• 单一同位素质量: 375.15042929
• SMILES: N1(C(=O)c2cc(c(cc2)OC)COC)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: COCc1cc(ccc1OC)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C20H25NO4S/c1-13-7-9-26-19(13)16-6-8-21(11-17(16)22)20(23)14-4-5-18(25-3)15(10-14)12-24-2/h4-5,7,9-10,16-17,22H,6,8,11-12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: HNWABLCQDYYHMR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-methoxy-3-(methoxymethyl)benzoyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[4-methoxy-3-(methoxymethyl)benzoyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[4-methoxy-3-(methoxymethyl)benzoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6898856
• LogD (pH = 7.4): 2.6898859
• Log P: 2.6898859
• 摩尔折射率: 103.0165 cm^3
• 极化性: 39.172604 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.39
• LOG S: -3.98
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5