6-methyl-4-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 497302
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C22H29N3O3/c1-15-3-4-20-18(13-15)19(14-21(26)23-20)22(27)25-7-5-17(6-8-25)16(2)24-9-11-28-12-10-24/h3-4,13-14,16-17H,5-12H2,1-2H3,(H,23,26)
• InChIKey: MRLFWJWVXVXJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-quinolin-2-one
• 别名: 6-methyl-4-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.629303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66498613
• LogD (pH = 7.4): 1.108424
• Log P: 1.9275419
• 摩尔折射率: 111.6976 cm^3
• 极化性: 41.978184 Å^3
• 极化表面积: 61.88 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: 1.39
• LOG S: -3.18
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3