N-(1-{4-[4-(hydroxydiphenylmethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 438241
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)N2CCC(C(c3ccccc3)(c3ccccc3)O)CC2)cc1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C30H30N4O3/c1-22(35)32-27-20-31-34(21-27)28-14-12-23(13-15-28)29(36)33-18-16-26(17-19-33)30(37,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,20-21,26,37H,16-19H2,1H3,(H,32,35)
• InChIKey: RAMWPRXRIVDJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(hydroxydiphenylmethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-(1-{4-[4-(hydroxydiphenylmethyl)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)acetamide
• 别名: N-{1-[4-({4-[hydroxy(diphenyl)methyl]-1-piperidinyl}carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.866378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6671808
• LogD (pH = 7.4): 3.6671755
• Log P: 3.6671898
• 摩尔折射率: 145.6828 cm^3
• 极化性: 55.24025 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 3.27
• LOG S: -7.39
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6