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

• ChemBase编号: 432048
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CCC(=O)c1ccc(cc1)OC)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O3/c1-3-26(17-19-12-14-25-15-13-19)21-5-4-16-27(18-21)24(29)11-10-23(28)20-6-8-22(30-2)9-7-20/h6-9,12-15,21H,3-5,10-11,16-18H2,1-2H3
• InChIKey: VQZVDDPZASIRKT-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-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-{3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}-1-(4-methoxyphenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.141842
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09659848
• LogD (pH = 7.4): 1.6359125
• Log P: 2.186312
• 摩尔折射率: 117.8675 cm^3
• 极化性: 45.693974 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.85
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7