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

• ChemBase编号: 419684
• 分子式: C25H42N2O4
• 平均质量: 434.61198
• 单一同位素质量: 434.31445783
• SMILES: N1(Cc2cc(OCC(CN3CCCCCCC3)O)c(cc2)OC)CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCCCCC1)O)OC
• InChI: InChI=1S/C25H42N2O4/c1-29-19-21-10-14-27(15-11-21)17-22-8-9-24(30-2)25(16-22)31-20-23(28)18-26-12-6-4-3-5-7-13-26/h8-9,16,21,23,28H,3-7,10-15,17-20H2,1-2H3
• InChIKey: PANQYLMODJGFKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.988391
• LogD (pH = 7.4): 0.14598407
• Log P: 3.1489
• 摩尔折射率: 126.1462 cm^3
• 极化性: 49.5754 Å^3
• 极化表面积: 54.4 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: 3.53
• LOG S: -2.87
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8