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

• ChemBase编号: 394600
• 分子式: C28H34N2O3S
• 平均质量: 478.64616
• 单一同位素质量: 478.22901396
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(SC)cc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C28H34N2O3S/c1-29(28(31)27-8-5-17-33-27)26(19-22-6-4-7-24(18-22)32-2)23-13-15-30(16-14-23)20-21-9-11-25(34-3)12-10-21/h4-12,17-18,23,26H,13-16,19-20H2,1-3H3
• InChIKey: KECHKABFNYSUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[4-(methylthio)benzyl]-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): 2.3050463
• LogD (pH = 7.4): 4.0712304
• Log P: 5.086812
• 摩尔折射率: 140.4623 cm^3
• 极化性: 53.994537 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: 4.6
• LOG S: -4.95
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7