N-benzyl-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 679804
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-19-9-10-23(29-19)18-26-14-11-22(12-15-26)27-13-5-8-21(17-27)24(28)25-16-20-6-3-2-4-7-20/h2-4,6-7,9-10,21-22H,5,8,11-18H2,1H3,(H,25,28)
• InChIKey: NPGCCFSSLYEVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-benzyl-1'-[(5-methyl-2-furyl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.747799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1404798
• LogD (pH = 7.4): -0.14700636
• Log P: 2.5714815
• 摩尔折射率: 117.1518 cm^3
• 极化性: 45.29715 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.64
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6