1-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase编号: 686433
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C19H27FN2O2/c1-21-10-4-5-15(11-21)8-9-19(23)22-12-17(13-22)24-14-16-6-2-3-7-18(16)20/h2-3,6-7,15,17H,4-5,8-14H2,1H3
• InChIKey: PHDMEHFTEHGNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 3-(3-{3-[(2-fluorobenzyl)oxy]-1-azetidinyl}-3-oxopropyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9204253
• LogD (pH = 7.4): 0.62863845
• Log P: 2.323255
• 摩尔折射率: 92.6584 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6