(3R,4R)-4-amino-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 858349
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C17H25N3O4/c1-23-16-3-2-12(10-14(16)19-6-8-24-9-7-19)17(22)20-5-4-13(18)15(21)11-20/h2-3,10,13,15,21H,4-9,11,18H2,1H3/t13-,15-/m1/s1
• InChIKey: QMDIUUDQWMJVLS-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-(4-methoxy-3-morpholin-4-ylbenzoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.219435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4544125
• LogD (pH = 7.4): -2.446119
• Log P: -0.4760065
• 摩尔折射率: 91.375 cm^3
• 极化性: 34.809917 Å^3
• 极化表面积: 88.26 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: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.96
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 3