1-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-3-yl}piperidine

• ChemBase编号: 680471
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(N2CCCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(C1)N1CCCCC1)F)F
• InChI: InChI=1S/C17H24F2N2O/c1-22-16-6-5-15(18)17(19)14(16)12-20-10-7-13(11-20)21-8-3-2-4-9-21/h5-6,13H,2-4,7-12H2,1H3
• InChIKey: UZPSITPADIZFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-3-yl}piperidine
• 别名: 1-[1-(2,3-difluoro-6-methoxybenzyl)pyrrolidin-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4673433
• LogD (pH = 7.4): 0.97999614
• Log P: 2.8595877
• 摩尔折射率: 84.2244 cm^3
• 极化性: 32.181686 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: 2.36
• LOG S: -2.47
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4