N-{[1-(9-methyl-9H-carbazole-3-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 601920
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1CC(CNC(=O)c3occc3)CCC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C25H25N3O3/c1-27-21-8-3-2-7-19(21)20-14-18(10-11-22(20)27)25(30)28-12-4-6-17(16-28)15-26-24(29)23-9-5-13-31-23/h2-3,5,7-11,13-14,17H,4,6,12,15-16H2,1H3,(H,26,29)
• InChIKey: MKIGCXMRUZYBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(9-methyl-9H-carbazole-3-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(9-methylcarbazole-3-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[(9-methyl-9H-carbazol-3-yl)carbonyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.059157
• LogD (pH = 7.4): 3.0591571
• Log P: 3.0591571
• 摩尔折射率: 119.8469 cm^3
• 极化性: 47.254047 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.67
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 4