1-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclobutane-1-carboxamide

• ChemBase编号: 628005
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)C2(N)CCC2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1(N)CCC1
• InChI: InChI=1S/C22H29N5O2/c1-29-19-8-3-2-7-18(19)26-12-14-27(15-13-26)20-17(6-4-11-24-20)16-25-21(28)22(23)9-5-10-22/h2-4,6-8,11H,5,9-10,12-16,23H2,1H3,(H,25,28)
• InChIKey: BLJFOBUHGBYIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclobutane-1-carboxamide
• 别名: 1-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.904719
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.204924
• LogD (pH = 7.4): 1.0341879
• Log P: 2.197409
• 摩尔折射率: 114.7839 cm^3
• 极化性: 43.51179 Å^3
• 极化表面积: 83.72 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.66
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6