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

• ChemBase编号: 794052
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN(Cc1nccnc1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1cnccn1)C
• InChI: InChI=1S/C22H32N4O3/c1-25(15-19-13-23-8-9-24-19)14-18-6-7-21(28-2)22(12-18)29-17-20(27)16-26-10-4-3-5-11-26/h6-9,12-13,20,27H,3-5,10-11,14-17H2,1-2H3
• InChIKey: ZZNTUOOQRLEJED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.782607
• LogD (pH = 7.4): -0.16027628
• Log P: 1.208576
• 摩尔折射率: 113.4273 cm^3
• 极化性: 44.518837 Å^3
• 极化表面积: 70.95 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: 1
• Log P: 1.43
• LOG S: -1.45
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 9