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

• ChemBase编号: 478379
• 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(Cc3occc3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1ccco1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(2)12-20(26)18-6-4-10-25(14-18)22(27)17-8-9-21(23-13-17)24(3)15-19-7-5-11-28-19/h5,7-9,11,13,16,18H,4,6,10,12,14-15H2,1-3H3
• InChIKey: NVFIQSHOHABIGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919342
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4500885
• LogD (pH = 7.4): 3.5304198
• Log P: 3.5315542
• 摩尔折射率: 110.074 cm^3
• 极化性: 41.30811 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

Provided by Chembridge

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