1-(1-{6-[4-(dimethylamino)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 561687
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)c2cnc(N3CCC(CC3)N(C)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCC(CC1)N(C)C)C
• InChI: InChI=1S/C23H36N4O2/c1-17(2)14-21(28)19-6-5-11-27(16-19)23(29)18-7-8-22(24-15-18)26-12-9-20(10-13-26)25(3)4/h7-8,15,17,19-20H,5-6,9-14,16H2,1-4H3
• InChIKey: MJIPFEWDDYESKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919302
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7482171
• LogD (pH = 7.4): 0.4212505
• Log P: 2.7736406
• 摩尔折射率: 118.5216 cm^3
• 极化性: 44.849556 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: 1.6
• LOG S: -3.49
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6