3-methyl-1-(1-{6-[methyl(pyridin-2-ylmethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one

• ChemBase编号: 570752
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)c2cnc(N(Cc3ncccc3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1ccccn1)C)C
• InChI: InChI=1S/C23H30N4O2/c1-17(2)13-21(28)19-7-6-12-27(15-19)23(29)18-9-10-22(25-14-18)26(3)16-20-8-4-5-11-24-20/h4-5,8-11,14,17,19H,6-7,12-13,15-16H2,1-3H3
• InChIKey: NUNXEDOHUVXVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{6-[methyl(pyridin-2-ylmethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(1-{6-[methyl(pyridin-2-ylmethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• 别名: 3-methyl-1-[1-({6-[methyl(pyridin-2-ylmethyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 19.919336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2353532
• LogD (pH = 7.4): 3.3337317
• Log P: 3.335107
• 摩尔折射率: 115.004 cm^3
• 极化性: 43.536747 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 2.23
• LOG S: -2.68
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7