3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 449741
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(nn(c1)C)C)CNCC1(C(=O)N(CCc2ccccc2)CCC1)O
• Canonical SMILES: Cn1nc(c(c1)CNCC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-16-18(14-23(2)22-16)13-21-15-20(26)10-6-11-24(19(20)25)12-9-17-7-4-3-5-8-17/h3-5,7-8,14,21,26H,6,9-13,15H2,1-2H3
• InChIKey: XYEZXHPNMBWXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-({[(1,3-dimethylpyrazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4011651
• LogD (pH = 7.4): 0.32323542
• Log P: 1.2259617
• 摩尔折射率: 113.412 cm^3
• 极化性: 39.448154 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.85
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7