1-cyclopentyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 610907
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CN(C(=O)CC2)C2CCCC2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C22H30N2O3/c1-16-6-2-3-7-18(16)15-27-20-13-23(14-20)22(26)17-10-11-21(25)24(12-17)19-8-4-5-9-19/h2-3,6-7,17,19-20H,4-5,8-15H2,1H3
• InChIKey: PAIBDTMKZPGYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopentyl-5-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5415595
• LogD (pH = 7.4): 2.54156
• Log P: 2.54156
• 摩尔折射率: 104.2688 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: 2.86
• LOG S: -4.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5