1-(4-benzylpiperidin-1-yl)-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 424679
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)CCC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H34N2O4/c1-31-25-10-8-23(32-25)26(30)28-17-11-20(12-18-28)7-9-24(29)27-15-13-22(14-16-27)19-21-5-3-2-4-6-21/h2-6,8,10,20,22H,7,9,11-19H2,1H3
• InChIKey: AMBCROLXDPJJLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3255522
• LogD (pH = 7.4): 3.3255527
• Log P: 3.3255527
• 摩尔折射率: 123.5974 cm^3
• 极化性: 47.610794 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.44
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6