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

• ChemBase编号: 333731
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)c2cnc(NCC3CCN(CC3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCC1CCN(CC1)C)C
• InChI: InChI=1S/C23H36N4O2/c1-17(2)13-21(28)20-5-4-10-27(16-20)23(29)19-6-7-22(25-15-19)24-14-18-8-11-26(3)12-9-18/h6-7,15,17-18,20H,4-5,8-14,16H2,1-3H3,(H,24,25)
• InChIKey: NXFKDVXSTMQVIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8167369
• LogD (pH = 7.4): 0.70802015
• Log P: 2.5989757
• 摩尔折射率: 119.1048 cm^3
• 极化性: 44.850197 Å^3
• 极化表面积: 65.54 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: 2.36
• LOG S: -4.14
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7