1-(4-benzylpiperidin-1-yl)-3-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 781955
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: N1(C(=O)CCC2CCN(Cc3oc(cc3)C)CC2)CCC(Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CCC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H36N2O2/c1-21-7-9-25(30-21)20-27-15-11-22(12-16-27)8-10-26(29)28-17-13-24(14-18-28)19-23-5-3-2-4-6-23/h2-7,9,22,24H,8,10-20H2,1H3
• InChIKey: WSRJSYCVULESIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperidin-1-yl)-3-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperidin-1-yl)-3-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}propan-1-one
• 别名: 4-benzyl-1-(3-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}propanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1202923
• LogD (pH = 7.4): 2.7783558
• Log P: 4.236899
• 摩尔折射率: 122.7015 cm^3
• 极化性: 47.385483 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.08
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7