1-[1-(6-{[2-(dimethylamino)ethyl](methyl)amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one

• ChemBase编号: 833982
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)c2cnc(N(CCN(C)C)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N(CCN(C)C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)13-19(26)18-7-6-10-25(15-18)21(27)17-8-9-20(22-14-17)24(5)12-11-23(3)4/h8-9,14,16,18H,6-7,10-13,15H2,1-5H3
• InChIKey: CAMHPSDNYCMNCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919281
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28637874
• LogD (pH = 7.4): 1.4196064
• Log P: 2.7654788
• 摩尔折射率: 111.0896 cm^3
• 极化性: 41.895096 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.93
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8