N-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase编号: 454513
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(CC2)NCCc2occc2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C26H31N3O2/c1-19-5-10-25(20(2)18-19)26(30)28-22-6-8-23(9-7-22)29-15-12-21(13-16-29)27-14-11-24-4-3-17-31-24/h3-10,17-18,21,27H,11-16H2,1-2H3,(H,28,30)
• InChIKey: KRHYEXGGYRARSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• 别名: N-[4-(4-{[2-(2-furyl)ethyl]amino}-1-piperidinyl)phenyl]-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.943509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4839498
• LogD (pH = 7.4): 2.412769
• Log P: 4.688455
• 摩尔折射率: 128.1278 cm^3
• 极化性: 47.684124 Å^3
• 极化表面积: 57.51 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: 2
• Log P: 4.1
• LOG S: -6.13
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 7