2-(4-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 370408
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C2CN(CC2)Cc2ccc(cc2)OCCO)CCN(CC1)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(C1)N1CCN(CC1)C
• InChI: InChI=1S/C18H29N3O2/c1-19-8-10-21(11-9-19)17-6-7-20(15-17)14-16-2-4-18(5-3-16)23-13-12-22/h2-5,17,22H,6-15H2,1H3
• InChIKey: IWAMGDNVKCJOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.374731
• LogD (pH = 7.4): -1.179931
• Log P: 0.8808353
• 摩尔折射率: 93.992 cm^3
• 极化性: 36.84557 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: 0.07
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6