N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 842686
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-21-19-23(11-12-25(21)33-2)20-30-17-14-24(15-18-30)31-26(13-16-28-31)29-27(32)10-6-9-22-7-4-3-5-8-22/h3-5,7-8,11-13,16,19,24H,6,9-10,14-15,17-18,20H2,1-2H3,(H,29,32)
• InChIKey: SXWPJZVYZIDLIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-{1-[1-(4-methoxy-3-methylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7039272
• LogD (pH = 7.4): 3.4592874
• Log P: 4.558614
• 摩尔折射率: 144.5697 cm^3
• 极化性: 50.94473 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.84
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8