N-(1-benzylpyrrolidin-3-yl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 407668
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(CC(NC(=O)CCC2CCN(Cc3oc(cc3)CO)CC2)CC1)Cc1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)CCC(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C25H35N3O3/c29-19-24-8-7-23(31-24)18-27-13-10-20(11-14-27)6-9-25(30)26-22-12-15-28(17-22)16-21-4-2-1-3-5-21/h1-5,7-8,20,22,29H,6,9-19H2,(H,26,30)
• InChIKey: LMVGFXPRHPCGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-3-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.720214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6437323
• LogD (pH = 7.4): -0.1216822
• Log P: 1.9418744
• 摩尔折射率: 123.1602 cm^3
• 极化性: 47.82364 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.25
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 9