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

• ChemBase编号: 443247
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCC1CCOCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCC1CCOCC1
• InChI: InChI=1S/C22H36N2O4/c1-26-21-6-5-19(15-23-14-18-7-11-27-12-8-18)13-22(21)28-17-20(25)16-24-9-3-2-4-10-24/h5-6,13,18,20,23,25H,2-4,7-12,14-17H2,1H3
• InChIKey: PMAXUGMCICFEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078959
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3640256
• LogD (pH = 7.4): -1.8553737
• Log P: 1.8767147
• 摩尔折射率: 111.6495 cm^3
• 极化性: 44.049812 Å^3
• 极化表面积: 63.19 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: 2
• Log P: 1.9
• LOG S: -2.24
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9