3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 754738
• 分子式: C19H23F2N3
• 平均质量: 331.4028264
• 单一同位素质量: 331.18600419
• SMILES: c1(c(nccc1)N)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1cccnc1N)F
• InChI: InChI=1S/C19H23F2N3/c20-17-6-1-7-18(21)16(17)9-8-14-4-3-11-24(12-14)13-15-5-2-10-23-19(15)22/h1-2,5-7,10,14H,3-4,8-9,11-13H2,(H2,22,23)
• InChIKey: GSQXENQZEUXIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0105761
• LogD (pH = 7.4): 2.7884426
• Log P: 3.9861858
• 摩尔折射率: 93.8011 cm^3
• 极化性: 34.929276 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.82
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 5