1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-phenoxyethan-1-one

• ChemBase编号: 543583
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)COc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)COc1ccccc1
• InChI: InChI=1S/C19H28N2O4/c22-13-16-12-21(19(24)14-25-18-4-2-1-3-5-18)11-15(16)10-20-8-6-17(23)7-9-20/h1-5,15-17,22-23H,6-14H2/t15-,16-/m1/s1
• InChIKey: CXFISGAIEFSEBD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-phenoxyethanone
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(phenoxyacetyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.970375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7981205
• LogD (pH = 7.4): -2.1325834
• Log P: -0.69372714
• 摩尔折射率: 95.8165 cm^3
• 极化性: 37.473473 Å^3
• 极化表面积: 73.24 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: 2
• Log P: -0.55
• LOG S: -2.58
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6