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

• ChemBase编号: 655826
• 分子式: C22H36N2O5
• 平均质量: 408.53164
• 单一同位素质量: 408.26242226
• SMILES: c1(CN(C2CCOCC2)C)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN(C1CCOCC1)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H36N2O5/c1-23(18-7-11-28-12-8-18)14-17-13-21(27-2)3-4-22(17)29-16-20(26)15-24-9-5-19(25)6-10-24/h3-4,13,18-20,25-26H,5-12,14-16H2,1-2H3
• InChIKey: CECVDPLJYATLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(oxan-4-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(oxan-4-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenoxy)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045882
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.3990583
• LogD (pH = 7.4): -1.9028527
• Log P: 0.26685533
• 摩尔折射率: 113.7085 cm^3
• 极化性: 44.675095 Å^3
• 极化表面积: 74.63 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: 7
• 质子供体: 2
• Log P: 0.01
• LOG S: -0.8
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 8