1-(azocan-1-yl)-3-(5-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 517755
• 分子式: C24H40N2O4
• 平均质量: 420.5854
• 单一同位素质量: 420.29880777
• SMILES: N1(Cc2cc(OCC(CN3CCCCCCC3)O)c(cc2)OC)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCCCCC1)O)OC
• InChI: InChI=1S/C24H40N2O4/c1-29-23-8-7-21(16-26-13-9-20(18-27)10-14-26)15-24(23)30-19-22(28)17-25-11-5-3-2-4-6-12-25/h7-8,15,20,22,27-28H,2-6,9-14,16-19H2,1H3
• InChIKey: JUAYJPRHHAJPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-(5-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-(5-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 1-(1-azocanyl)-3-(5-{[4-(hydroxymethyl)-1-piperidinyl]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.061692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4318907
• LogD (pH = 7.4): -0.28979838
• Log P: 2.5057735
• 摩尔折射率: 121.395 cm^3
• 极化性: 47.66031 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.33
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8