1-[2-hydroxy-3-(2-methoxy-4-{[(naphthalen-1-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 401945
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2c3c(ccc2)cccc3)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCc2cccc3c2cccc3)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C27H34N2O4/c1-32-27-15-20(16-28-17-22-7-4-6-21-5-2-3-8-25(21)22)9-10-26(27)33-19-24(31)18-29-13-11-23(30)12-14-29/h2-10,15,23-24,28,30-31H,11-14,16-19H2,1H3
• InChIKey: ICOBZGYRHBFYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(2-methoxy-4-{[(naphthalen-1-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(2-methoxy-4-{[(naphthalen-1-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(2-methoxy-4-{[(1-naphthylmethyl)amino]methyl}phenoxy)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045734
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0876915
• LogD (pH = 7.4): 0.03723856
• Log P: 2.6365712
• 摩尔折射率: 131.0011 cm^3
• 极化性: 52.622196 Å^3
• 极化表面积: 74.19 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: 3
• Log P: 1.89
• LOG S: -3.34
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9