3-methyl-1-(1-{6-[4-(propan-2-yl)piperazin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one

• ChemBase编号: 688072
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)c2cnc(N3CCN(CC3)C(C)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C23H36N4O2/c1-17(2)14-21(28)20-6-5-9-27(16-20)23(29)19-7-8-22(24-15-19)26-12-10-25(11-13-26)18(3)4/h7-8,15,17-18,20H,5-6,9-14,16H2,1-4H3
• InChIKey: KXOFLCQVSWHLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{6-[4-(propan-2-yl)piperazin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• IUPAC传统名: 1-{1-[6-(4-isopropylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(4-isopropylpiperazin-1-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.919333
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9470775
• LogD (pH = 7.4): 2.7090445
• Log P: 3.367337
• 摩尔折射率: 118.288 cm^3
• 极化性: 44.849476 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.19
• LOG S: -3.99
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6