1-[4-(morpholine-4-carbonyl)phenyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 631525
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(NCc3ccc(n4nccc4)cc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)n1cccn1)N1CCOCC1
• InChI: InChI=1S/C26H31N5O2/c32-26(30-16-18-33-19-17-30)22-4-8-24(9-5-22)29-14-10-23(11-15-29)27-20-21-2-6-25(7-3-21)31-13-1-12-28-31/h1-9,12-13,23,27H,10-11,14-20H2
• InChIKey: LFNZLJHCBNKMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-amine
• 别名: 1-[4-(4-morpholinylcarbonyl)phenyl]-N-[4-(1H-pyrazol-1-yl)benzyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58717984
• LogD (pH = 7.4): 0.31371084
• Log P: 2.6148314
• 摩尔折射率: 131.5636 cm^3
• 极化性: 50.1463 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.2
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6