methyl[(4-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine

• ChemBase编号: 558636
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C1OCCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C29H36N4O3/c1-31(22-24-8-11-27-25(20-24)4-2-12-30-27)21-23-6-9-26(10-7-23)35-19-17-32-13-15-33(16-14-32)29(34)28-5-3-18-36-28/h2,4,6-12,20,28H,3,5,13-19,21-22H2,1H3
• InChIKey: NJCQTDRCOQHRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl[(4-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-(6-quinolinyl)-N-(4-{2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.929493
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.89715195
• LogD (pH = 7.4): 1.860343
• Log P: 3.1753898
• 摩尔折射率: 141.6779 cm^3
• 极化性: 56.507133 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -1.73
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9