N-(1-{1-[1-(4-methylphenyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase编号: 365618
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(C(Cc2ccc(cc2)C)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(Cc1ccc(cc1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-21-8-10-23(11-9-21)20-22(2)30-17-13-24(14-18-30)31-26(12-16-28-31)29-27(32)15-19-33-25-6-4-3-5-7-25/h3-12,16,22,24H,13-15,17-20H2,1-2H3,(H,29,32)
• InChIKey: NZGXEEAKSGODSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1334296
• LogD (pH = 7.4): 2.5745175
• Log P: 4.4519606
• 摩尔折射率: 144.0179 cm^3
• 极化性: 50.87038 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: 4.56
• LOG S: -6.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9