2,4-dimethyl-N-[4-(4-{[(5-methylfuran-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 361711
• 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(NCc3oc(cc3)C)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1ccc(o1)C
• InChI: InChI=1S/C26H31N3O2/c1-18-4-11-25(19(2)16-18)26(30)28-22-6-8-23(9-7-22)29-14-12-21(13-15-29)27-17-24-10-5-20(3)31-24/h4-11,16,21,27H,12-15,17H2,1-3H3,(H,28,30)
• InChIKey: XVJKWTSMXMIPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[4-(4-{[(5-methylfuran-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[4-(4-{[(5-methylfuran-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2,4-dimethyl-N-[4-(4-{[(5-methyl-2-furyl)methyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9919292
• LogD (pH = 7.4): 3.658612
• Log P: 4.8280563
• 摩尔折射率: 128.4121 cm^3
• 极化性: 47.681774 Å^3
• 极化表面积: 57.51 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: 3
• 质子供体: 2
• Log P: 4.53
• LOG S: -6.55
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 6