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

• ChemBase编号: 354387
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)c2cnc(NC3CCNCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NC1CCNCC1)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)12-19(26)17-4-3-11-25(14-17)21(27)16-5-6-20(23-13-16)24-18-7-9-22-10-8-18/h5-6,13,15,17-18,22H,3-4,7-12,14H2,1-2H3,(H,23,24)
• InChIKey: BLQNDLCJAMLMEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.418615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5822412
• LogD (pH = 7.4): -0.7418699
• Log P: 1.7553269
• 摩尔折射率: 108.9921 cm^3
• 极化性: 41.16852 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6