1-[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 500515
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: c1(C(=O)C2CN(C(=O)CN3CCCC3)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)CN1CCCC1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c1-25-17-7-6-15(20)11-16(17)19(24)14-5-4-10-22(12-14)18(23)13-21-8-2-3-9-21/h6-7,11,14H,2-5,8-10,12-13H2,1H3
• InChIKey: KPDAIXDVJICRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: (5-chloro-2-methoxyphenyl)[1-(pyrrolidin-1-ylacetyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 15.762388
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34734043
• LogD (pH = 7.4): 1.8909421
• Log P: 2.1439903
• 摩尔折射率: 98.5423 cm^3
• 极化性: 38.156593 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5