1-({4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}methyl)piperidine

• ChemBase编号: 377596
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C23H28N2O2/c1-18-7-3-4-8-22(18)27-21-16-25(17-21)23(26)20-11-9-19(10-12-20)15-24-13-5-2-6-14-24/h3-4,7-12,21H,2,5-6,13-17H2,1H3
• InChIKey: HULOSDFESOAAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}methyl)piperidine
• IUPAC传统名: 1-({4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}methyl)piperidine
• 别名: 1-(4-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}benzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93700606
• LogD (pH = 7.4): 2.5557382
• Log P: 4.108714
• 摩尔折射率: 108.9091 cm^3
• 极化性: 41.844696 Å^3
• 极化表面积: 32.78 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: 2.72
• LOG S: -4.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5