6-methoxy-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 373086
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C1(C(=O)N2CCC(CC2)c2ccncc2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H23N3O3/c1-27-16-2-3-19-17(12-16)18(13-20(25)23-19)21(26)24-10-6-15(7-11-24)14-4-8-22-9-5-14/h2-5,8-9,12,15,18H,6-7,10-11,13H2,1H3,(H,23,25)
• InChIKey: FWKCHEUDNMSRFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-{[4-(4-pyridinyl)-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): 1.1604769
• LogD (pH = 7.4): 1.2739024
• Log P: 1.2756184
• 摩尔折射率: 103.1333 cm^3
• 极化性: 39.06198 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.84
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3