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

• ChemBase编号: 510338
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C1CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C29H36N4O2/c1-31(22-24-9-12-28-26(20-24)6-3-13-30-28)21-23-7-10-27(11-8-23)35-19-18-32-14-16-33(17-15-32)29(34)25-4-2-5-25/h3,6-13,20,25H,2,4-5,14-19,21-22H2,1H3
• InChIKey: PSQIFNCNQCFATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[2-(4-cyclobutanecarbonylpiperazin-1-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: ({4-[2-(4-cyclobutanecarbonylpiperazin-1-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-6-ylmethyl)amine
• 别名: (4-{2-[4-(cyclobutylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methyl(6-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21267326
• LogD (pH = 7.4): 2.6268888
• Log P: 3.9561224
• 摩尔折射率: 139.9384 cm^3
• 极化性: 55.841263 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -2.82
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9