2-(2,4-dichlorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 854676
• 分子式: C17H22Cl2N2O3
• 平均质量: 373.27418
• 单一同位素质量: 372.10074793
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCCC1)C(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C17H22Cl2N2O3/c18-12-4-5-16(13(19)8-12)24-11-17(23)21-9-14(15(22)10-21)20-6-2-1-3-7-20/h4-5,8,14-15,22H,1-3,6-7,9-11H2/t14-,15-/m0/s1
• InChIKey: JTOULGBJVNCWQO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-[(2,4-dichlorophenoxy)acetyl]-4-(1-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.163858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38076448
• LogD (pH = 7.4): 1.3933175
• Log P: 2.2689745
• 摩尔折射率: 93.6558 cm^3
• 极化性: 36.982216 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.26
• LOG S: -3.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4