2-cyclopentyl-2-phenyl-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 713236
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: N1(C(=O)C(c2ccccc2)C2CCCC2)CC(C1)c1ccncc1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C21H24N2O/c24-21(23-14-19(15-23)16-10-12-22-13-11-16)20(18-8-4-5-9-18)17-6-2-1-3-7-17/h1-3,6-7,10-13,18-20H,4-5,8-9,14-15H2
• InChIKey: MAWBPQNPPRPOMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-2-phenyl-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-2-phenyl-1-[3-(pyridin-4-yl)azetidin-1-yl]ethanone
• 别名: 4-{1-[cyclopentyl(phenyl)acetyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1209493
• LogD (pH = 7.4): 3.2335773
• Log P: 3.235279
• 摩尔折射率: 95.356 cm^3
• 极化性: 37.20321 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.07
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4