N-[4-(1H-pyrazol-1-yl)phenyl]-1-(quinolin-2-ylmethyl)piperidine-2-carboxamide

• ChemBase编号: 851812
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc2c(n1)cccc2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H25N5O/c31-25(28-20-11-13-22(14-12-20)30-17-5-15-26-30)24-8-3-4-16-29(24)18-21-10-9-19-6-1-2-7-23(19)27-21/h1-2,5-7,9-15,17,24H,3-4,8,16,18H2,(H,28,31)
• InChIKey: UMLPUGIUZXFAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(quinolin-2-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-1-(quinolin-2-ylmethyl)piperidine-2-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(2-quinolinylmethyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.112781
• LogD (pH = 7.4): 4.1546535
• Log P: 4.2141953
• 摩尔折射率: 122.6107 cm^3
• 极化性: 48.557014 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5