1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 607424
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: n1c(CCNCc2cc(OCC(CN3CCCCCCC3)O)c(cc2)OC)cccc1C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCc1cccc(n1)C
• InChI: InChI=1S/C26H39N3O3/c1-21-9-8-10-23(28-21)13-14-27-18-22-11-12-25(31-2)26(17-22)32-20-24(30)19-29-15-6-4-3-5-7-16-29/h8-12,17,24,27,30H,3-7,13-16,18-20H2,1-2H3
• InChIKey: JQCFIKNEPNTMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-5-({[2-(6-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079116
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2591474
• LogD (pH = 7.4): -0.6177469
• Log P: 3.3007207
• 摩尔折射率: 128.7824 cm^3
• 极化性: 50.794395 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 3.86
• LOG S: -4.0
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10