1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 714149
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCN(c2nc(ccc2)C)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)c1cccc(n1)C)CC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-16-4-2-5-18(21-16)23-12-10-22(11-13-23)15-20(26)8-3-9-24(19(20)25)14-17-6-7-17/h2,4-5,17,26H,3,6-15H2,1H3
• InChIKey: KFPUXJXBMCITEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6533818
• LogD (pH = 7.4): 0.66987526
• Log P: 1.3391443
• 摩尔折射率: 102.4703 cm^3
• 极化性: 39.288006 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.22
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5