N-[2-(2,4-difluorophenyl)-1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 394034
• 分子式: C26H26F4N2O2
• 平均质量: 474.4904528
• 单一同位素质量: 474.19304096
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2cc(c(cc2)F)F)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H26F4N2O2/c1-31(26(33)25-3-2-12-34-25)24(14-19-5-6-20(27)15-22(19)29)18-8-10-32(11-9-18)16-17-4-7-21(28)23(30)13-17/h2-7,12-13,15,18,24H,8-11,14,16H2,1H3
• InChIKey: JWXLTTFLUYGTDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1478612
• LogD (pH = 7.4): 4.804516
• Log P: 5.187074
• 摩尔折射率: 122.1058 cm^3
• 极化性: 45.36144 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.66
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7