1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one

• ChemBase编号: 497723
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)OC)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: COc1cc(CCC(=O)N2CC[C@H]([C@@H](C2)O)N)ccc1C
• InChI: InChI=1S/C16H24N2O3/c1-11-3-4-12(9-15(11)21-2)5-6-16(20)18-8-7-13(17)14(19)10-18/h3-4,9,13-14,19H,5-8,10,17H2,1-2H3/t13-,14-/m1/s1
• InChIKey: VIQPZAZJUQOHEC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
• 别名: (3R*,4R*)-4-amino-1-[3-(3-methoxy-4-methylphenyl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.220053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4058018
• LogD (pH = 7.4): -1.3975179
• Log P: 0.57260555
• 摩尔折射率: 81.5655 cm^3
• 极化性: 31.969982 Å^3
• 极化表面积: 75.79 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: 0.85
• LOG S: -2.06
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4