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

• ChemBase编号: 587888
• 分子式: C23H38N2O5
• 平均质量: 422.55822
• 单一同位素质量: 422.27807233
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(CC1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)CN(CC1CCOCC1)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H38N2O5/c1-24(14-18-7-11-29-12-8-18)15-19-13-22(28-2)3-4-23(19)30-17-21(27)16-25-9-5-20(26)6-10-25/h3-4,13,18,20-21,26-27H,5-12,14-17H2,1-2H3
• InChIKey: WNMGAKKXUYICDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045883
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.061231
• LogD (pH = 7.4): -1.6210043
• Log P: 0.7274561
• 摩尔折射率: 118.5265 cm^3
• 极化性: 46.51428 Å^3
• 极化表面积: 74.63 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: 7
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.01
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 9