5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

• ChemBase编号: 377243
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)c2cnc(NCc3ccc(cc3)OC)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1ccc(cc1)OC
• InChI: InChI=1S/C23H32N4O2/c1-5-20-16-26(12-13-27(20)17(2)3)23(28)19-8-11-22(25-15-19)24-14-18-6-9-21(29-4)10-7-18/h6-11,15,17,20H,5,12-14,16H2,1-4H3,(H,24,25)
• InChIKey: MBIRNWPJBYHKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-(4-methoxybenzyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.076078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78826433
• LogD (pH = 7.4): 2.609667
• Log P: 3.2472034
• 摩尔折射率: 118.5163 cm^3
• 极化性: 44.724846 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.92
• LOG S: -4.05
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4