1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 858255
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: N1(C(=O)CCc2c(OC)cccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: COc1ccccc1CCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H23NO4/c1-16(20)9-10-17(11-14(16)18)15(19)8-7-12-5-3-4-6-13(12)21-2/h3-6,14,18,20H,7-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: FNCOOBPIPNZCJW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: (3S*,4R*)-1-[3-(2-methoxyphenyl)propanoyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4466425
• LogD (pH = 7.4): 0.44664222
• Log P: 0.4466426
• 摩尔折射率: 79.505 cm^3
• 极化性: 31.153103 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.35
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4