N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 542170
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(Cc2cc(c(cc2)OC)OC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O2/c1-25-19-8-5-14(10-20(19)26-2)12-24-9-3-4-16(13-24)23-15-6-7-17(21)18(22)11-15/h5-8,10-11,16,23H,3-4,9,12-13H2,1-2H3
• InChIKey: SRTAAKJZWIGKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-(3,4-dimethoxybenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1313016
• LogD (pH = 7.4): 2.8982697
• Log P: 3.6247675
• 摩尔折射率: 99.4539 cm^3
• 极化性: 37.276318 Å^3
• 极化表面积: 33.73 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: 1
• Log P: 4.46
• LOG S: -4.23
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 4