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

• ChemBase编号: 580772
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCc2nccnc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCc1cnccn1
• InChI: InChI=1S/C21H28N4O/c1-16(2)17-5-7-18(8-6-17)24-20-4-3-13-25(15-20)21(26)10-9-19-14-22-11-12-23-19/h5-8,11-12,14,16,20,24H,3-4,9-10,13,15H2,1-2H3
• InChIKey: JBVKXGULWDFPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: N-(4-isopropylphenyl)-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.019775
• LogD (pH = 7.4): 2.1182044
• Log P: 2.119616
• 摩尔折射率: 104.5294 cm^3
• 极化性: 39.928474 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.82
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5