1-(1-benzylpiperidin-4-yl)-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 818826
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(CC(C(=O)NCc2oc(cc2)C)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-19-9-10-23(29-19)16-25-24(28)21-8-5-13-27(18-21)22-11-14-26(15-12-22)17-20-6-3-2-4-7-20/h2-4,6-7,9-10,21-22H,5,8,11-18H2,1H3,(H,25,28)
• InChIKey: RDGDTXPISMLAAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 45.297157 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
• Acid pKa: 13.950827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6017084
• LogD (pH = 7.4): -0.30531114
• Log P: 2.5714815
• 摩尔折射率: 117.1518 cm^3

Provided by Chembridge

• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.41