N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 689438
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H25N3O3/c1-24-15-19(21(26)18-8-2-3-9-20(18)24)22(27)23-12-16-6-4-10-25(13-16)14-17-7-5-11-28-17/h2-3,5,7-9,11,15-16H,4,6,10,12-14H2,1H3,(H,23,27)
• InChIKey: RLWAIOQGGHXMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.935048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.065471046
• LogD (pH = 7.4): 1.6361517
• Log P: 2.1035223
• 摩尔折射率: 109.2205 cm^3
• 极化性: 41.10637 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.08
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 5