5-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-cyclopentylpiperidin-2-one

• ChemBase编号: 822029
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: N1(C(=O)C2CN(C(=O)CC2)C2CCCC2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C20H25ClN2O3/c21-17-7-3-4-8-18(17)26-16-12-22(13-16)20(25)14-9-10-19(24)23(11-14)15-5-1-2-6-15/h3-4,7-8,14-16H,1-2,5-6,9-13H2
• InChIKey: DLRMVJKBDNLCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-cyclopentylpiperidin-2-one
• IUPAC传统名: 5-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-cyclopentylpiperidin-2-one
• 别名: 5-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-1-cyclopentyl-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5987349
• LogD (pH = 7.4): 2.598735
• Log P: 2.598735
• 摩尔折射率: 98.9285 cm^3
• 极化性: 38.934994 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4