(3S,4R)-1-(2-methoxy-5-methylbenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 726688
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: C(=O)(c1c(ccc(c1)C)OC)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: COc1ccc(cc1C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C)C
• InChI: InChI=1S/C19H23NO3S/c1-12-4-5-17(23-3)15(10-12)19(22)20-8-6-14(16(21)11-20)18-13(2)7-9-24-18/h4-5,7,9-10,14,16,21H,6,8,11H2,1-3H3/t14-,16-/m1/s1
• InChIKey: VCDZOGXJGNDDRW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-methoxy-5-methylbenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(2-methoxy-5-methylbenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(2-methoxy-5-methylbenzoyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3275304
• LogD (pH = 7.4): 3.3275304
• Log P: 3.3275304
• 摩尔折射率: 96.4906 cm^3
• 极化性: 36.555336 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.11
• LOG S: -4.38
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3