4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 544607
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(C(=O)N2CCN(CC3CCCC3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-16-6-7-19-17(12-16)18(13-20(25)22-19)21(26)24-10-8-23(9-11-24)14-15-4-2-3-5-15/h6-7,12,15,18H,2-5,8-11,13-14H2,1H3,(H,22,25)
• InChIKey: FZFUAYWGUJVVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-(cyclopentylmethyl)-1-piperazinyl]carbonyl}-6-methoxy-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): -0.78575826
• LogD (pH = 7.4): 0.9839325
• Log P: 1.7389358
• 摩尔折射率: 105.6987 cm^3
• 极化性: 40.373222 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4