5,6-dimethyl-3-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 386300
• 分子式: C33H38N4O3
• 平均质量: 538.67982
• 单一同位素质量: 538.2943911
• SMILES: c1(C(=O)N2C(CCOc3cc(CN(Cc4c5ncccc5ccc4)C)ccc3)CCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C33H38N4O3/c1-23-19-30(32(38)35-24(23)2)33(39)37-17-5-4-13-28(37)15-18-40-29-14-6-9-25(20-29)21-36(3)22-27-11-7-10-26-12-8-16-34-31(26)27/h6-12,14,16,19-20,28H,4-5,13,15,17-18,21-22H2,1-3H3,(H,35,38)
• InChIKey: ZCPWPQGOGFMQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-({2-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.0044775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1361287
• LogD (pH = 7.4): 2.8552532
• Log P: 4.1276155
• 摩尔折射率: 160.1427 cm^3
• 极化性: 62.390514 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.38
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 9