1-(cyclohexylmethyl)-5-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 752803
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3ccc(cc3)O)CC2)C1)CC1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c27-21-9-7-20(8-10-21)24-12-14-25(15-13-24)23(29)19-6-11-22(28)26(17-19)16-18-4-2-1-3-5-18/h7-10,18-19,27H,1-6,11-17H2
• InChIKey: DJTNUBFJIHLBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(4-hydroxyphenyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 10.298346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6269248
• LogD (pH = 7.4): 2.6556954
• Log P: 2.6566546
• 摩尔折射率: 113.7316 cm^3
• 极化性: 43.614105 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.81
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4