2-methyl-1-{4-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 336487
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: N1(C(=O)C(C)C)CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C28H36N4O2/c1-22(2)28(33)32-15-13-31(14-16-32)17-18-34-26-9-6-23(7-10-26)20-30(3)21-24-8-11-27-25(19-24)5-4-12-29-27/h4-12,19,22H,13-18,20-21H2,1-3H3
• InChIKey: YACBPQLJIYSWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{4-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}propan-1-one
• 别名: 1-{4-[2-(4-isobutyryl-1-piperazinyl)ethoxy]phenyl}-N-methyl-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): -0.19351621
• LogD (pH = 7.4): 2.6460462
• Log P: 3.9752796
• 摩尔折射率: 137.1396 cm^3
• 极化性: 54.733635 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: 3.61
• LOG S: -2.56
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8