1-[(2-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 691557
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(N2CCCC2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C17H25FN2O/c1-21-16-7-6-14(17(18)11-16)12-19-8-4-5-15(13-19)20-9-2-3-10-20/h6-7,11,15H,2-5,8-10,12-13H2,1H3
• InChIKey: IUQFGHRVGRNSPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7116401
• LogD (pH = 7.4): 0.37634256
• Log P: 2.7896798
• 摩尔折射率: 84.0516 cm^3
• 极化性: 32.501194 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: 3.41
• LOG S: -1.22
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3