1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 826824
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C22H35N3O3/c1-23(11-12-26)13-20-14-25(15-21(20)17-27)22(28)16-24-9-7-19(8-10-24)18-5-3-2-4-6-18/h2-6,19-21,26-27H,7-17H2,1H3/t20-,21-/m1/s1
• InChIKey: QPFOITCEZKZEDL-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(4-phenylpiperidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5675077
• LogD (pH = 7.4): -2.234212
• Log P: -0.056104645
• 摩尔折射率: 112.637 cm^3
• 极化性: 43.758755 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.58
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 8