3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide

• ChemBase编号: 384428
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: [C@]1([C@H](CN(CCC(=O)NCc2c(OC)cccc2)CC1)O)(O)C
• Canonical SMILES: COc1ccccc1CNC(=O)CCN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H26N2O4/c1-17(22)8-10-19(12-15(17)20)9-7-16(21)18-11-13-5-3-4-6-14(13)23-2/h3-6,15,20,22H,7-12H2,1-2H3,(H,18,21)/t15-,17+/m0/s1
• InChIKey: WQQBFCBKGONGRK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• 别名: 3-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(2-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.47622
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.169173
• LogD (pH = 7.4): -1.4418702
• Log P: -0.2029576
• 摩尔折射率: 88.0264 cm^3
• 极化性: 34.516964 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.02
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6