4-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 699009
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(C(=O)N2CCC(Cn3cncc3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H24N4O3/c1-27-15-2-3-18-16(10-15)17(11-19(25)22-18)20(26)24-7-4-14(5-8-24)12-23-9-6-21-13-23/h2-3,6,9-10,13-14,17H,4-5,7-8,11-12H2,1H3,(H,22,25)
• InChIKey: KAYDURDTBAJDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-6-methoxy-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06516266
• LogD (pH = 7.4): 0.52936757
• Log P: 0.5977909
• 摩尔折射率: 102.6951 cm^3
• 极化性: 38.55563 Å^3
• 极化表面积: 76.46 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: 0.78
• LOG S: -2.55
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4