1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-4-phenylbutane-1,4-dione

• ChemBase编号: 376819
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CCC(=O)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O2/c1-2-25(17-19-12-14-24-15-13-19)21-9-6-16-26(18-21)23(28)11-10-22(27)20-7-4-3-5-8-20/h3-5,7-8,12-15,21H,2,6,9-11,16-18H2,1H3
• InChIKey: ULNDBFBWFWYFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-4-phenylbutane-1,4-dione
• 别名: 4-{3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}-4-oxo-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 14.962207
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06107278
• LogD (pH = 7.4): 1.7935839
• Log P: 2.3439834
• 摩尔折射率: 111.4043 cm^3
• 极化性: 43.182888 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.08
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7