N-[(1-benzylpiperidin-4-yl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide

• ChemBase编号: 392637
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1C(Cc2occc2)(CCC(=O)N(CC2CCN(Cc3ccccc3)CC2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CC1CCN(CC1)Cc1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C26H35N3O3/c1-28(19-22-11-15-29(16-12-22)20-21-6-3-2-4-7-21)25(31)10-14-26(13-9-24(30)27-26)18-23-8-5-17-32-23/h2-8,17,22H,9-16,18-20H2,1H3,(H,27,30)
• InChIKey: MIIXYABNRDSKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.066951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0902368
• LogD (pH = 7.4): 0.5087877
• Log P: 2.1045527
• 摩尔折射率: 125.7229 cm^3
• 极化性: 48.733685 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.32
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 9