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

• ChemBase编号: 737539
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(cn(nc1)C)CN(Cc1c(OCC(CN2CCCCC2)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(CN1CCCCC1)O)Cc1cnn(c1)C
• InChI: InChI=1S/C21H32N4O2/c1-23(13-18-12-22-24(2)14-18)15-19-8-4-5-9-21(19)27-17-20(26)16-25-10-6-3-7-11-25/h4-5,8-9,12,14,20,26H,3,6-7,10-11,13,15-17H2,1-2H3
• InChIKey: FASAWHCMLCGUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({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: 14.079105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6283526
• LogD (pH = 7.4): 0.5276488
• Log P: 2.1479802
• 摩尔折射率: 120.7035 cm^3
• 极化性: 42.363457 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.19
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9