3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 696213
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C22H31N5O2/c1-25(2)12-13-26-11-9-23-20(26)17-7-5-10-27(15-17)22(29)18-14-16-6-3-4-8-19(16)24-21(18)28/h9,11,14,17H,3-8,10,12-13,15H2,1-2H3,(H,24,28)
• InChIKey: PPTSQQFUUODLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.967322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6188622
• LogD (pH = 7.4): -0.6634035
• Log P: 0.8658386
• 摩尔折射率: 115.1126 cm^3
• 极化性: 43.329063 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.52
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 5