3-hydroxy-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 575953
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCN1CCNCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCN1CCNCC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H36N4O2/c1-18(2)20-6-4-19(5-7-20)16-26-12-3-8-22(28,21(26)27)17-24-11-15-25-13-9-23-10-14-25/h4-7,18,23-24,28H,3,8-17H2,1-2H3
• InChIKey: CKFVIPOJAANTFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-{[(2-piperazin-1-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452841
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.774107
• LogD (pH = 7.4): -1.9996413
• Log P: 1.3813225
• 摩尔折射率: 113.5148 cm^3
• 极化性: 44.66575 Å^3
• 极化表面积: 67.84 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: 5
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.33
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 8