N-{1-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}pyridine-3-carboxamide

• ChemBase编号: 423889
• 分子式: C27H25N5O2
• 平均质量: 451.5197
• 单一同位素质量: 451.20082507
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N2CC(c3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C27H25N5O2/c33-26(22-8-4-14-28-16-22)30-24-17-29-32(19-24)25-12-10-21(11-13-25)27(34)31-15-5-9-23(18-31)20-6-2-1-3-7-20/h1-4,6-8,10-14,16-17,19,23H,5,9,15,18H2,(H,30,33)
• InChIKey: BPOHFLBMIQGYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{1-[4-(3-phenylpiperidine-1-carbonyl)phenyl]pyrazol-4-yl}pyridine-3-carboxamide
• 别名: N-(1-{4-[(3-phenyl-1-piperidinyl)carbonyl]phenyl}-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.261343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5764692
• LogD (pH = 7.4): 3.5803616
• Log P: 3.5804121
• 摩尔折射率: 133.3767 cm^3
• 极化性: 50.02489 Å^3
• 极化表面积: 80.12 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: 3.68
• LOG S: -7.28
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5