2-methyl-N-(4-{methyl[2-(2-methylpiperidin-1-yl)ethyl]carbamoyl}phenyl)furan-3-carboxamide

• ChemBase编号: 619738
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)Nc2ccc(C(=O)N(CCN3C(C)CCCC3)C)cc2)c(occ1)C
• Canonical SMILES: CC1CCCCN1CCN(C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C22H29N3O3/c1-16-6-4-5-12-25(16)14-13-24(3)22(27)18-7-9-19(10-8-18)23-21(26)20-11-15-28-17(20)2/h7-11,15-16H,4-6,12-14H2,1-3H3,(H,23,26)
• InChIKey: WKMBXRSVERCTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(4-{methyl[2-(2-methylpiperidin-1-yl)ethyl]carbamoyl}phenyl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-(4-{methyl[2-(2-methylpiperidin-1-yl)ethyl]carbamoyl}phenyl)furan-3-carboxamide
• 别名: 2-methyl-N-[4-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}carbonyl)phenyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 12.2149105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.007734009
• LogD (pH = 7.4): 1.7091341
• Log P: 2.9885156
• 摩尔折射率: 112.7063 cm^3
• 极化性: 41.776814 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.68
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6