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

• ChemBase编号: 562329
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(cn(nc1)C)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C22H34N4O3/c1-24(14-19-12-23-25(2)15-19)13-18-7-8-21(28-3)22(11-18)29-17-20(27)16-26-9-5-4-6-10-26/h7-8,11-12,15,20,27H,4-6,9-10,13-14,16-17H2,1-3H3
• InChIKey: OOMXETGNNJSSNB-UHFFFAOYSA-N

名称和登记号

名称

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

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): -3.1055677
• LogD (pH = 7.4): 0.26397276
• Log P: 1.9903089
• 摩尔折射率: 127.1667 cm^3
• 极化性: 44.880173 Å^3
• 极化表面积: 62.99 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: 2.49
• LOG S: -3.25
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10