1-{1-[(2-fluoro-4-methoxyphenyl)methyl]azetidin-3-yl}piperidine

• ChemBase编号: 686816
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: N1(CC(N2CCCCC2)C1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C16H23FN2O/c1-20-15-6-5-13(16(17)9-15)10-18-11-14(12-18)19-7-3-2-4-8-19/h5-6,9,14H,2-4,7-8,10-12H2,1H3
• InChIKey: VFYKMVNFBNFCJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluoro-4-methoxyphenyl)methyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(2-fluoro-4-methoxyphenyl)methyl]azetidin-3-yl}piperidine
• 别名: 1-[1-(2-fluoro-4-methoxybenzyl)azetidin-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21315476
• LogD (pH = 7.4): 1.5392302
• Log P: 2.656926
• 摩尔折射率: 79.1426 cm^3
• 极化性: 30.660275 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.82
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4