1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 692447
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3ccc(C#CCCO)cc3)CCC2)ccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C26H28N4O2/c31-17-2-1-6-21-10-12-22(13-11-21)19-29-15-4-7-23(20-29)26(32)28-24-8-3-9-25(18-24)30-16-5-14-27-30/h3,5,8-14,16,18,23,31H,2,4,7,15,17,19-20H2,(H,28,32)
• InChIKey: ITNJZGBIMKEQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.750983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5322944
• LogD (pH = 7.4): 2.183993
• Log P: 3.6589365
• 摩尔折射率: 126.6704 cm^3
• 极化性: 48.773018 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 3.58
• LOG S: -5.84
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8