1-ethyl-3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-methylpiperidine

• ChemBase编号: 857658
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)C2(CN(CCC2)CC)C)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C19H27FN2O2/c1-3-21-10-6-9-19(2,14-21)18(23)22-11-16(12-22)24-13-15-7-4-5-8-17(15)20/h4-5,7-8,16H,3,6,9-14H2,1-2H3
• InChIKey: YQMSALIEYDDAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-methylpiperidine
• IUPAC传统名: 1-ethyl-3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-methylpiperidine
• 别名: 1-ethyl-3-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.745481
• LogD (pH = 7.4): 0.38127154
• Log P: 2.680861
• 摩尔折射率: 92.6549 cm^3
• 极化性: 35.893044 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: 3.06
• LOG S: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5