1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]ethan-1-one

• ChemBase编号: 403881
• 分子式: C34H38N4O4
• 平均质量: 566.68992
• 单一同位素质量: 566.28930572
• SMILES: c1(c2cc(CN3CCOCC3)c(OCC(=O)N3CCN(c4cc(OC)ccc4)CC3)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C34H38N4O4/c1-25-20-31(30-8-3-4-9-32(30)35-25)26-10-11-33(27(21-26)23-36-16-18-41-19-17-36)42-24-34(39)38-14-12-37(13-15-38)28-6-5-7-29(22-28)40-2/h3-11,20-22H,12-19,23-24H2,1-2H3
• InChIKey: BPCRPTGLRLCSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]ethanone
• 别名: 4-[4-{2-[4-(3-methoxyphenyl)-1-piperazinyl]-2-oxoethoxy}-3-(4-morpholinylmethyl)phenyl]-2-methylquinoline

理论计算性质

JChem

• Acid pKa: 16.562319
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8792284
• LogD (pH = 7.4): 4.1100035
• Log P: 4.173682
• 摩尔折射率: 164.4994 cm^3
• 极化性: 65.84238 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.64
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 7