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

• ChemBase编号: 848169
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(C(=O)N2CCC(Cn3nccc3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H24N4O3/c1-27-15-3-4-18-16(11-15)17(12-19(25)22-18)20(26)23-9-5-14(6-10-23)13-24-8-2-7-21-24/h2-4,7-8,11,14,17H,5-6,9-10,12-13H2,1H3,(H,22,25)
• InChIKey: SAYVMKBKWMJIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-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): 0.9203094
• LogD (pH = 7.4): 0.9204431
• Log P: 0.9204449
• 摩尔折射率: 113.747 cm^3
• 极化性: 38.549873 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: 1.16
• LOG S: -2.88
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4