N-ethyl-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 482671
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)C)Cc1ccncc1
• InChI: InChI=1S/C22H27N5O/c1-3-25(14-18-8-10-23-11-9-18)19-5-4-12-26(15-19)22(28)20-16-27-13-17(2)6-7-21(27)24-20/h6-11,13,16,19H,3-5,12,14-15H2,1-2H3
• InChIKey: PNXKCKQVWQYZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59160674
• LogD (pH = 7.4): 1.1669108
• Log P: 2.3046312
• 摩尔折射率: 111.912 cm^3
• 极化性: 42.112194 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.11
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4