3-{1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 343836
• 分子式: C24H30F2N4O
• 平均质量: 428.5180064
• 单一同位素质量: 428.23876804
• SMILES: N1(C(=O)CCC2CN(Cc3c(c(F)ccc3)F)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H30F2N4O/c25-21-7-3-6-20(24(21)26)18-28-12-4-5-19(17-28)9-10-23(31)30-15-13-29(14-16-30)22-8-1-2-11-27-22/h1-3,6-8,11,19H,4-5,9-10,12-18H2
• InChIKey: RUYKFXLACWGTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(2,3-difluorobenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8137054
• LogD (pH = 7.4): 3.3030097
• Log P: 3.7397153
• 摩尔折射率: 118.8353 cm^3
• 极化性: 44.705772 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.39
• LOG S: -4.68
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6