2-(1-{1-[4-(propan-2-yloxy)phenyl]cyclopentanecarbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 501749
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)C2(c3ccc(OC(C)C)cc3)CCCC2)CC(C1)c1ncccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C1(CCCC1)C(=O)N1CC(C1)c1ccccn1)C
• InChI: InChI=1S/C23H28N2O2/c1-17(2)27-20-10-8-19(9-11-20)23(12-4-5-13-23)22(26)25-15-18(16-25)21-7-3-6-14-24-21/h3,6-11,14,17-18H,4-5,12-13,15-16H2,1-2H3
• InChIKey: QKIQXGAIWSDAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[4-(propan-2-yloxy)phenyl]cyclopentanecarbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-{1-[1-(4-isopropoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl}pyridine
• 别名: 2-(1-{[1-(4-isopropoxyphenyl)cyclopentyl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9646306
• LogD (pH = 7.4): 3.9971726
• Log P: 3.9976048
• 摩尔折射率: 105.8079 cm^3
• 极化性: 41.549774 Å^3
• 极化表面积: 42.43 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: 3.67
• LOG S: -3.69
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5