2-(2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 727819
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)COc2c(CN3C[C@H]([C@@H](CC3)N)O)cccc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccccc1CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C20H31N3O3/c1-15-6-10-23(11-7-15)20(25)14-26-19-5-3-2-4-16(19)12-22-9-8-17(21)18(24)13-22/h2-5,15,17-18,24H,6-14,21H2,1H3/t17-,18-/m1/s1
• InChIKey: LYBDIJOTFDPDPD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethanone
• 别名: (3R*,4R*)-4-amino-1-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.236651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8852599
• LogD (pH = 7.4): -1.9076898
• Log P: 0.53363246
• 摩尔折射率: 101.9336 cm^3
• 极化性: 40.205944 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.53
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5