1-(1-{6-[(furan-3-ylmethyl)(methyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 593317
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2cnc(N(Cc3cocc3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1cocc1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(2)11-20(26)19-5-4-9-25(14-19)22(27)18-6-7-21(23-12-18)24(3)13-17-8-10-28-15-17/h6-8,10,12,15-16,19H,4-5,9,11,13-14H2,1-3H3
• InChIKey: QXLNSCPIDJQTAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.307407 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.919317
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.526657
• LogD (pH = 7.4): 3.6103659
• Log P: 3.6115532
• 摩尔折射率: 110.1965 cm^3

Provided by Chembridge

• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.46