N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 454998
• 分子式: C29H32F2N2O3
• 平均质量: 494.5727864
• 单一同位素质量: 494.23809933
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(CC1)C/C=C/c1ccc(cc1)OC)C)c1occc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C29H32F2N2O3/c1-32(29(34)28-6-4-18-36-28)27(19-23-9-10-24(30)20-26(23)31)22-13-16-33(17-14-22)15-3-5-21-7-11-25(35-2)12-8-21/h3-12,18,20,22,27H,13-17,19H2,1-2H3/b5-3+
• InChIKey: AKGBEISSEZILHR-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-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): 2.6113255
• LogD (pH = 7.4): 4.3813295
• Log P: 5.3539147
• 摩尔折射率: 138.4548 cm^3
• 极化性: 51.943638 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.8
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8