1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 685389
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)CCN2OCCC2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C19H25ClN2O3/c1-14-12-16(20)5-6-17(14)19(24)15-4-2-8-21(13-15)18(23)7-10-22-9-3-11-25-22/h5-6,12,15H,2-4,7-11,13H2,1H3
• InChIKey: KKPANKSVQSMIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: (4-chloro-2-methylphenyl){1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.456789
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.147765
• LogD (pH = 7.4): 2.1477976
• Log P: 2.147798
• 摩尔折射率: 98.1273 cm^3
• 极化性: 38.1039 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5