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

• ChemBase编号: 366528
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C2(COC)CCC2)cccn1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H29N5O2/c1-29-17-22(8-5-9-22)21(28)25-16-18-6-4-11-24-20(18)27-14-12-26(13-15-27)19-7-2-3-10-23-19/h2-4,6-7,10-11H,5,8-9,12-17H2,1H3,(H,25,28)
• InChIKey: DCPLFVHRCUTNHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1136426
• LogD (pH = 7.4): 2.5954933
• Log P: 2.6604493
• 摩尔折射率: 114.2927 cm^3
• 极化性: 42.946556 Å^3
• 极化表面积: 70.59 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: 0.61
• LOG S: -2.6
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7