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

• ChemBase编号: 556005
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCc1nccnc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1cnccn1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-17(2)19-6-4-18(5-7-19)15-26-13-3-9-22(28,21(26)27)16-24-10-8-20-14-23-11-12-25-20/h4-7,11-12,14,17,24,28H,3,8-10,13,15-16H2,1-2H3
• InChIKey: GWZVVMJBBOWTCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4185652
• LogD (pH = 7.4): 0.18074737
• Log P: 1.5062191
• 摩尔折射率: 109.2163 cm^3
• 极化性: 42.694992 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.96
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8