4-(3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}propyl)morpholine

• ChemBase编号: 395129
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(Cc2c(OCCCN3CCOCC3)cccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1OCCCN1CCOCC1
• InChI: InChI=1S/C19H31N3O2/c1-20-8-10-22(11-9-20)17-18-5-2-3-6-19(18)24-14-4-7-21-12-15-23-16-13-21/h2-3,5-6H,4,7-17H2,1H3
• InChIKey: KSXGOWBHIAGSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}propyl)morpholine
• IUPAC传统名: 4-(3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}propyl)morpholine
• 别名: 4-(3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}propyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.675434
• LogD (pH = 7.4): 0.48971486
• Log P: 1.4641947
• 摩尔折射率: 99.073 cm^3
• 极化性: 38.76361 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.15
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7