3-methyl-1-[1-(6-{[(5-methylfuran-2-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 576978
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2cnc(NCc3oc(cc3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCc1ccc(o1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)11-20(26)18-5-4-10-25(14-18)22(27)17-7-9-21(23-12-17)24-13-19-8-6-16(3)28-19/h6-9,12,15,18H,4-5,10-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: WKYQBYXOXZIWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(6-{[(5-methylfuran-2-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-(6-{[(5-methylfuran-2-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• 别名: 3-methyl-1-{1-[(6-{[(5-methyl-2-furyl)methyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

理论计算性质

JChem

• Acid pKa: 17.598068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9834328
• LogD (pH = 7.4): 3.0942216
• Log P: 3.0958498
• 摩尔折射率: 110.9889 cm^3
• 极化性: 41.23371 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.36
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7