3-methyl-1-(1-{6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one

• ChemBase编号: 316005
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)c2cnc(NC3CCN(CC3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NC1CCN(CC1)C)C
• InChI: InChI=1S/C22H34N4O2/c1-16(2)13-20(27)18-5-4-10-26(15-18)22(28)17-6-7-21(23-14-17)24-19-8-11-25(3)12-9-19/h6-7,14,16,18-19H,4-5,8-13,15H2,1-3H3,(H,23,24)
• InChIKey: ABYHBBSYSUXSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(1-{6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• 别名: 3-methyl-1-[1-({6-[(1-methylpiperidin-4-yl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 19.417347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8877897
• LogD (pH = 7.4): 0.9096492
• Log P: 2.1383748
• 摩尔折射率: 114.2868 cm^3
• 极化性: 43.009068 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.0
• LOG S: -3.73
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6