N-[2-(3-methoxyphenyl)-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 840284
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)C)c1occc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C30H36N2O4/c1-4-18-35-28-12-6-5-10-25(28)22-32-16-14-24(15-17-32)27(21-23-9-7-11-26(20-23)34-3)31(2)30(33)29-13-8-19-36-29/h4-13,19-20,24,27H,1,14-18,21-22H2,2-3H3
• InChIKey: XYNSVKIQEUYIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide
• 别名: N-[1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2652936
• LogD (pH = 7.4): 4.033086
• Log P: 5.0321736
• 摩尔折射率: 143.3293 cm^3
• 极化性: 55.068512 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.35
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 10