3-hydroxy-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 722815
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(Cc1nccnc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)Cc1cnccn1
• InChI: InChI=1S/C22H30N4O2/c1-17(2)19-7-5-18(6-8-19)14-26-12-4-9-22(28,21(26)27)16-25(3)15-20-13-23-10-11-24-20/h5-8,10-11,13,17,28H,4,9,12,14-16H2,1-3H3
• InChIKey: MJZRNQZAUMTODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1911217
• LogD (pH = 7.4): 1.5204489
• Log P: 1.6522543
• 摩尔折射率: 109.8116 cm^3
• 极化性: 42.76927 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.38
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7