4-({[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}methyl)hepta-1,6-dien-4-ol

• ChemBase编号: 377549
• 分子式: C25H40N2O3
• 平均质量: 416.5967
• 单一同位素质量: 416.30389315
• SMILES: N(CC(COc1c(CNCC(O)(CC=C)CC=C)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: C=CCC(CC=C)(CNCc1ccccc1OCC(CN(C1CCCCC1)C)O)O
• InChI: InChI=1S/C25H40N2O3/c1-4-15-25(29,16-5-2)20-26-17-21-11-9-10-14-24(21)30-19-23(28)18-27(3)22-12-7-6-8-13-22/h4-5,9-11,14,22-23,26,28-29H,1-2,6-8,12-13,15-20H2,3H3
• InChIKey: KSTNGLZDSDDAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}methyl)hepta-1,6-dien-4-ol
• IUPAC传统名: 4-({[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}methyl)hepta-1,6-dien-4-ol
• 别名: 4-{[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)amino]methyl}-1,6-heptadien-4-ol

理论计算性质

JChem

• LogD (pH = 5.5): -2.6037784
• LogD (pH = 7.4): -0.08295644
• Log P: 3.8947594
• 摩尔折射率: 124.4525 cm^3
• 极化性: 49.091026 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true
• Acid pKa: 13.87084
• 质子受体: 5
• 质子供体: 3

Provided by Chembridge

• Log P: 3.99
• LOG S: -3.19
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 14
• 质子受体: 4
• 质子供体: 3