3-{2-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 429296
• 分子式: C33H34N4O3
• 平均质量: 534.64806
• 单一同位素质量: 534.26309097
• SMILES: C1(=O)NC(CC(=O)N2CCC(Oc3cc(CN(Cc4c5c(nccc5)ccc4)C)ccc3)CC2)c2c1cccc2
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C33H34N4O3/c1-36(22-24-8-5-13-30-27(24)12-6-16-34-30)21-23-7-4-9-26(19-23)40-25-14-17-37(18-15-25)32(38)20-31-28-10-2-3-11-29(28)33(39)35-31/h2-13,16,19,25,31H,14-15,17-18,20-22H2,1H3,(H,35,39)
• InChIKey: NQDKROXHZHBRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-(3-{[methyl(5-quinolinylmethyl)amino]methyl}phenoxy)-1-piperidinyl]-2-oxoethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.2457075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5396552
• LogD (pH = 7.4): 2.177361
• Log P: 3.6896977
• 摩尔折射率: 155.7183 cm^3
• 极化性: 61.18648 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.4
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8