4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-(propan-2-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 396046
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C(=O)(N1CCC(N2CCN(CC2)CCO)CC1)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)C(=O)Nc1ccc(c(c1)C(C)C)C
• InChI: InChI=1S/C22H36N4O2/c1-17(2)21-16-19(5-4-18(21)3)23-22(28)26-8-6-20(7-9-26)25-12-10-24(11-13-25)14-15-27/h4-5,16-17,20,27H,6-15H2,1-3H3,(H,23,28)
• InChIKey: VYGZZGBZHWVWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-(propan-2-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-isopropyl-4-methylphenyl)piperidine-1-carboxamide
• 别名: 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-isopropyl-4-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.777883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57924664
• LogD (pH = 7.4): 1.1786051
• Log P: 2.2670171
• 摩尔折射率: 116.4166 cm^3
• 极化性: 44.184242 Å^3
• 极化表面积: 59.05 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: 2
• Log P: 2.1
• LOG S: -3.83
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5