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

• ChemBase编号: 657653
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C19H27FN2O2/c1-21-11-5-4-7-16(21)9-10-19(23)22-12-17(13-22)24-14-15-6-2-3-8-18(15)20/h2-3,6,8,16-17H,4-5,7,9-14H2,1H3
• InChIKey: KHCMHUFQPOHVNG-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-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 2-(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): -0.90277684
• LogD (pH = 7.4): 0.46170735
• Log P: 2.452811
• 摩尔折射率: 92.5286 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: 2.7
• LOG S: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6