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

• ChemBase编号: 486299
• 分子式: C25H42N2O4
• 平均质量: 434.61198
• 单一同位素质量: 434.31445783
• SMILES: N1(Cc2cc(c(OCC(CN3CCCCCCC3)O)cc2)OC)CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C25H42N2O4/c1-30-25-17-22(18-27-14-9-21(10-15-27)11-16-28)7-8-24(25)31-20-23(29)19-26-12-5-3-2-4-6-13-26/h7-8,17,21,23,28-29H,2-6,9-16,18-20H2,1H3
• InChIKey: USHCMVHHZFZQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079113
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3024347
• LogD (pH = 7.4): -0.17672725
• Log P: 2.8723884
• 摩尔折射率: 126.073 cm^3
• 极化性: 49.502407 Å^3
• 极化表面积: 65.4 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: 2
• Log P: 3.48
• LOG S: -2.66
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9