1-cyclobutanecarbonyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine

• ChemBase编号: 849911
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CCN(C(=O)C3CCC3)CC2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-16-5-2-3-6-19(16)15-27-20-13-24(14-20)22(26)18-9-11-23(12-10-18)21(25)17-7-4-8-17/h2-3,5-6,17-18,20H,4,7-15H2,1H3
• InChIKey: JERAKDGZUUGYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine
• 别名: 1-(cyclobutylcarbonyl)-4-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4341094
• LogD (pH = 7.4): 2.43411
• Log P: 2.43411
• 摩尔折射率: 104.6555 cm^3
• 极化性: 40.63678 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: 2.68
• LOG S: -4.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5