1-(azocan-1-yl)-3-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 680231
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCCc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCCc1cccnc1
• InChI: InChI=1S/C26H39N3O3/c1-31-25-12-11-23(19-28-14-8-10-22-9-7-13-27-18-22)17-26(25)32-21-24(30)20-29-15-5-3-2-4-6-16-29/h7,9,11-13,17-18,24,28,30H,2-6,8,10,14-16,19-21H2,1H3
• InChIKey: ZXTCHIXLWPSVSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.214695
• LogD (pH = 7.4): -0.62788147
• Log P: 3.5840957
• 摩尔折射率: 129.3697 cm^3
• 极化性: 50.87208 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.74
• LOG S: -3.58
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11