N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 720071
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C2=CCCC2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C26H32N2O4/c1-27(26(30)24-11-6-16-32-24)23(18-19-7-5-10-22(17-19)31-2)20-12-14-28(15-13-20)25(29)21-8-3-4-9-21/h5-8,10-11,16-17,20,23H,3-4,9,12-15,18H2,1-2H3
• InChIKey: RAIFIXZZHVMQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(1-cyclopenten-1-ylcarbonyl)-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): 3.4803357
• LogD (pH = 7.4): 3.4803374
• Log P: 3.4803374
• 摩尔折射率: 124.8391 cm^3
• 极化性: 47.437862 Å^3
• 极化表面积: 62.99 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: 3.14
• LOG S: -4.96
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6