4-[1-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)ethyl]morpholine

• ChemBase编号: 625337
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(c2ccc(c3ncc(CN4CCN(CC4)C)cc3)cc2)C)CCOCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C23H32N4O/c1-19(27-13-15-28-16-14-27)21-4-6-22(7-5-21)23-8-3-20(17-24-23)18-26-11-9-25(2)10-12-26/h3-8,17,19H,9-16,18H2,1-2H3
• InChIKey: MWNYVHDWVPQEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)ethyl]morpholine
• IUPAC传统名: 4-[1-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)ethyl]morpholine
• 别名: 4-[1-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.904071
• LogD (pH = 7.4): 1.489228
• Log P: 2.7166367
• 摩尔折射率: 115.2941 cm^3
• 极化性: 46.360672 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.52
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5