2-(3-chloro-4-hydroxyphenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 563327
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: C(=O)(N1CCCC1)C1CCN(C(=O)Cc2cc(c(cc2)O)Cl)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H23ClN2O3/c19-15-11-13(3-4-16(15)22)12-17(23)20-9-5-14(6-10-20)18(24)21-7-1-2-8-21/h3-4,11,14,22H,1-2,5-10,12H2
• InChIKey: SRADMFOZQYNPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 2-chloro-4-{2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6696126
• LogD (pH = 7.4): 1.5605053
• Log P: 1.6712006
• 摩尔折射率: 93.3054 cm^3
• 极化性: 35.91178 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.63
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3