ethyl 4-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 788487
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3ccc(C#CCCO)cc3)CCC2)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C23H33N3O3/c1-2-29-23(28)26-15-13-25(14-16-26)22-7-5-12-24(19-22)18-21-10-8-20(9-11-21)6-3-4-17-27/h8-11,22,27H,2,4-5,7,12-19H2,1H3
• InChIKey: SPXPOFOOEUGAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7671291
• LogD (pH = 7.4): 0.86129194
• Log P: 2.4441202
• 摩尔折射率: 113.7273 cm^3
• 极化性: 44.63907 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 3.06
• LOG S: -4.03
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6