1-[cyclohexyl(methyl)amino]-3-[3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 453409
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N(CC(COc1cc(CNCCCOc2cnccc2)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCCCOc1cccnc1
• InChI: InChI=1S/C25H37N3O3/c1-28(22-9-3-2-4-10-22)19-23(29)20-31-24-11-5-8-21(16-24)17-26-14-7-15-30-25-12-6-13-27-18-25/h5-6,8,11-13,16,18,22-23,26,29H,2-4,7,9-10,14-15,17,19-20H2,1H3
• InChIKey: PMQIVVUKUHJRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[3-({[3-(3-pyridinyloxy)propyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0796175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6027482
• LogD (pH = 7.4): -1.2319679
• Log P: 3.0478404
• 摩尔折射率: 124.0257 cm^3
• 极化性: 49.106956 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.09
• LOG S: -3.36
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 13