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

• ChemBase编号: 781744
• 分子式: C32H36N4O2
• 平均质量: 508.65384
• 单一同位素质量: 508.28382641
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1ccc(cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C32H36N4O2/c1-25-5-10-28(11-6-25)32(37)36-18-16-35(17-19-36)20-21-38-30-12-7-26(8-13-30)23-34(2)24-27-9-14-31-29(22-27)4-3-15-33-31/h3-15,22H,16-21,23-24H2,1-2H3
• InChIKey: YJJLICWVZDLJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97471124
• LogD (pH = 7.4): 3.7769642
• Log P: 5.0993533
• 摩尔折射率: 153.6499 cm^3
• 极化性: 60.36654 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: 4.95
• LOG S: -4.36
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9