N-[2-(2,4-difluorophenyl)-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 500428
• 分子式: C29H29F2N3O2
• 平均质量: 489.5562664
• 单一同位素质量: 489.22278362
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2c3c(nccc3)ccc2)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C29H29F2N3O2/c1-33(29(35)28-8-4-16-36-28)27(17-21-9-10-23(30)18-25(21)31)20-11-14-34(15-12-20)19-22-5-2-7-26-24(22)6-3-13-32-26/h2-10,13,16,18,20,27H,11-12,14-15,17,19H2,1H3
• InChIKey: IBWRYPRKEWDEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(5-quinolinylmethyl)-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): 1.794277
• LogD (pH = 7.4): 3.3191972
• Log P: 5.0593247
• 摩尔折射率: 135.5943 cm^3
• 极化性: 52.501106 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.33
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7