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

• ChemBase编号: 396656
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2CCN(C(=O)C3CC3)CC2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O3/c1-15-4-2-3-5-18(15)14-26-19-12-23(13-19)21(25)17-8-10-22(11-9-17)20(24)16-6-7-16/h2-5,16-17,19H,6-14H2,1H3
• InChIKey: NMXOBRPYSXRSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine
• 别名: 1-(cyclopropylcarbonyl)-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): 1.9895408
• LogD (pH = 7.4): 1.9895413
• Log P: 1.9895413
• 摩尔折射率: 100.0545 cm^3
• 极化性: 38.797108 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: 2.12
• LOG S: -3.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5