1-{[(3R,4R)-1-(4-chlorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 709598
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c19-16-3-1-13(2-4-16)18(24)21-10-14(15(11-21)12-22)9-20-7-5-17(23)6-8-20/h1-4,14-15,17,22-23H,5-12H2/t14-,15-/m1/s1
• InChIKey: VPTSDPQHMVAURD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(4-chlorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(4-chlorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(4-chlorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8434877
• LogD (pH = 7.4): -1.1702458
• Log P: 0.24758838
• 摩尔折射率: 95.3297 cm^3
• 极化性: 36.62305 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.72
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4