3-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 346995
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C26H37N3O2/c1-27-16-13-24(14-17-27)28(2)26(30)12-9-21-5-3-15-29(19-21)20-22-7-10-23(11-8-22)25-6-4-18-31-25/h4,6-8,10-11,18,21,24H,3,5,9,12-17,19-20H2,1-2H3
• InChIKey: OORXKGNSWLECSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[4-(2-furyl)benzyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0953443
• LogD (pH = 7.4): 0.18925066
• Log P: 3.0735648
• 摩尔折射率: 126.6755 cm^3
• 极化性: 50.45046 Å^3
• 极化表面积: 39.93 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: 3.52
• LOG S: -3.26
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7