N-[2-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 422317
• 分子式: C25H27F2N3O2
• 平均质量: 439.4975864
• 单一同位素质量: 439.20713356
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2cnccc2)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H27F2N3O2/c1-29(25(31)24-5-3-13-32-24)23(14-20-6-7-21(26)15-22(20)27)19-8-11-30(12-9-19)17-18-4-2-10-28-16-18/h2-7,10,13,15-16,19,23H,8-9,11-12,14,17H2,1H3
• InChIKey: BKMVRENEIQCQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(3-pyridinylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0135558
• LogD (pH = 7.4): 2.787591
• Log P: 3.6839976
• 摩尔折射率: 119.5161 cm^3
• 极化性: 45.032337 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.03
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7