1-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 715106
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)Cn1c(=O)cc(c2c1cccc2)C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15-13-20(25)24(19-8-6-5-7-18(15)19)14-21(26)23-11-9-17(10-12-23)16(2)22(3)4/h5-8,13,16-17H,9-12,14H2,1-4H3
• InChIKey: AWINGGAPNVELOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-4-methylquinolin-2-one
• 别名: 1-(2-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}-2-oxoethyl)-4-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.272315
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6743962
• LogD (pH = 7.4): -0.7429337
• Log P: 1.7829777
• 摩尔折射率: 105.0652 cm^3
• 极化性: 40.255257 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.14
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4