[(4-{2-[4-(3-chlorobenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 512392
• 分子式: C31H33ClN4O2
• 平均质量: 529.07232
• 单一同位素质量: 528.229204
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C31H33ClN4O2/c1-34(23-25-9-12-30-26(20-25)5-3-13-33-30)22-24-7-10-29(11-8-24)38-19-18-35-14-16-36(17-15-35)31(37)27-4-2-6-28(32)21-27/h2-13,20-21H,14-19,22-23H2,1H3
• InChIKey: WCPJLYYEQLYPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{2-[4-(3-chlorobenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{2-[4-(3-chlorobenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: (4-{2-[4-(3-chlorobenzoyl)-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): 1.1211056
• LogD (pH = 7.4): 3.875419
• Log P: 5.1899767
• 摩尔折射率: 153.4135 cm^3
• 极化性: 60.41951 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.24
• LOG S: -4.53
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9