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

• ChemBase编号: 569761
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN(Cc1cnccc1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C23H33N3O3/c1-25(16-20-7-6-10-24-14-20)15-19-8-9-22(28-2)23(13-19)29-18-21(27)17-26-11-4-3-5-12-26/h6-10,13-14,21,27H,3-5,11-12,15-18H2,1-2H3
• InChIKey: IVXXNUPGKYEOCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9272025
• LogD (pH = 7.4): 0.4975616
• Log P: 2.3447764
• 摩尔折射率: 116.1064 cm^3
• 极化性: 45.415558 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 2.38
• LOG S: -1.86
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9