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

• ChemBase编号: 596019
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)Cc1ccc(OCC(=O)N2CCCC2)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C18H27N3O3/c19-16-7-10-20(12-17(16)22)11-14-3-5-15(6-4-14)24-13-18(23)21-8-1-2-9-21/h3-6,16-17,22H,1-2,7-13,19H2/t16-,17-/m1/s1
• InChIKey: BNBOMBZPKHEZGS-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.860573
• LogD (pH = 7.4): -2.7192082
• Log P: -0.19795528
• 摩尔折射率: 92.784 cm^3
• 极化性: 36.524876 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: -0.25
• LOG S: -2.73
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5