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

• ChemBase编号: 484715
• 分子式: C23H39N3O4
• 平均质量: 421.57346
• 单一同位素质量: 421.29405674
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN(CCN1CCOCC1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(CCN1CCOCC1)C
• InChI: InChI=1S/C23H39N3O4/c1-24(10-11-25-12-14-29-15-13-25)17-20-6-7-22(28-2)23(16-20)30-19-21(27)18-26-8-4-3-5-9-26/h6-7,16,21,27H,3-5,8-15,17-19H2,1-2H3
• InChIKey: CARHYAINAUSIRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.3278937
• LogD (pH = 7.4): -0.87728417
• Log P: 1.6381198
• 摩尔折射率: 120.7443 cm^3
• 极化性: 47.41844 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 2.55
• LOG S: -0.16
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 10