1-[5-methoxy-2-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 730133
• 分子式: C22H38N4O4
• 平均质量: 422.56152
• 单一同位素质量: 422.28930572
• SMILES: c1(c(ccc(c1)OC)CNCCN1CCOCC1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCN1CCOCC1
• InChI: InChI=1S/C22H38N4O4/c1-24-7-9-26(10-8-24)17-20(27)18-30-22-15-21(28-2)4-3-19(22)16-23-5-6-25-11-13-29-14-12-25/h3-4,15,20,23,27H,5-14,16-18H2,1-2H3
• InChIKey: NFTKEXBLRTUXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078902
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -5.2835894
• LogD (pH = 7.4): -1.8704005
• Log P: 0.25182533
• 摩尔折射率: 119.3577 cm^3
• 极化性: 47.103477 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.22
• LOG S: 1.16
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 10