1-(azocan-1-yl)-3-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 356651
• 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)CN(Cc1c(cncc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C26H39N3O3/c1-21-16-27-12-11-23(21)18-28(2)17-22-9-10-25(31-3)26(15-22)32-20-24(30)19-29-13-7-5-4-6-8-14-29/h9-12,15-16,24,30H,4-8,13-14,17-20H2,1-3H3
• InChIKey: VDQJDVBCNPTFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-5-({methyl[(3-methyl-4-pyridinyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0701087
• LogD (pH = 7.4): 1.0654448
• Log P: 3.7473352
• 摩尔折射率: 130.3496 cm^3
• 极化性: 50.86845 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -2.66
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9