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

• ChemBase编号: 695010
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)(C1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(C1CCOCC1)C
• InChI: InChI=1S/C22H36N2O4/c1-23(19-8-12-27-13-9-19)15-18-6-7-21(26-2)22(14-18)28-17-20(25)16-24-10-4-3-5-11-24/h6-7,14,19-20,25H,3-5,8-13,15-17H2,1-2H3
• InChIKey: RBSPHDIFBJMERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenoxy)-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.545614
• LogD (pH = 7.4): -1.3951285
• Log P: 1.7991619
• 摩尔折射率: 112.1262 cm^3
• 极化性: 44.04978 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.47
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9