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

• ChemBase编号: 650303
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: n1n(cc(c1)CCN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C23H36N4O3/c1-25(12-9-20-14-24-26(2)16-20)15-19-7-8-22(29-3)23(13-19)30-18-21(28)17-27-10-5-4-6-11-27/h7-8,13-14,16,21,28H,4-6,9-12,15,17-18H2,1-3H3
• InChIKey: BVQRBIVOSWIEKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078936
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8854582
• LogD (pH = 7.4): -0.5357846
• Log P: 2.2789702
• 摩尔折射率: 131.9217 cm^3
• 极化性: 46.646877 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.69
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10