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

• ChemBase编号: 593474
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)c2cnc(N(CCNC)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CNCCN(c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)12-18(25)17-6-5-10-24(14-17)20(26)16-7-8-19(22-13-16)23(4)11-9-21-3/h7-8,13,15,17,21H,5-6,9-12,14H2,1-4H3
• InChIKey: BJFVDKYVERHPKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.793295
• LogD (pH = 7.4): 0.29830748
• Log P: 2.382431
• 摩尔折射率: 105.7949 cm^3
• 极化性: 40.05427 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.19
• LOG S: -2.85
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8