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

• ChemBase编号: 837506
• 分子式: C29H31FN2O4
• 平均质量: 490.5658432
• 单一同位素质量: 490.2267857
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C29H31FN2O4/c1-31(29(34)27-7-4-18-36-27)26(20-22-5-3-6-25(19-22)35-2)23-14-16-32(17-15-23)28(33)13-10-21-8-11-24(30)12-9-21/h3-13,18-19,23,26H,14-17,20H2,1-2H3/b13-10+
• InChIKey: DKRARUWIALYFKB-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• 别名: N-[1-{1-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-4-piperidinyl}-2-(3-methoxyphenyl)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): 4.4631495
• LogD (pH = 7.4): 4.46315
• Log P: 4.46315
• 摩尔折射率: 137.9946 cm^3
• 极化性: 51.96798 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -6.4
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7