1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 506522
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N1(CC(COc2c(cc(CN(CCc3ncccc3)C)cc2)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(CCc1ccccn1)C
• InChI: InChI=1S/C26H39N3O3/c1-28(17-13-23-10-6-7-14-27-23)19-22-11-12-25(26(18-22)31-2)32-21-24(30)20-29-15-8-4-3-5-9-16-29/h6-7,10-12,14,18,24,30H,3-5,8-9,13,15-17,19-21H2,1-2H3
• InChIKey: TZZTYYIRGSFNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-4-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8199148
• LogD (pH = 7.4): 0.26253703
• Log P: 3.5523984
• 摩尔折射率: 129.4856 cm^3
• 极化性: 50.871914 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 3.83
• LOG S: -3.17
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10