3-phenyl-N-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase编号: 745121
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(OC(C)C)cc1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)OC(C)C)CCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-21(2)33-25-11-8-23(9-12-25)20-30-18-15-24(16-19-30)31-26(14-17-28-31)29-27(32)13-10-22-6-4-3-5-7-22/h3-9,11-12,14,17,21,24H,10,13,15-16,18-20H2,1-2H3,(H,29,32)
• InChIKey: KPIQWEUOUJHSOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC传统名: N-(2-{1-[(4-isopropoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• 别名: N-{1-[1-(4-isopropoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.5180435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6142644
• LogD (pH = 7.4): 3.3828027
• Log P: 4.3740067
• 摩尔折射率: 144.0949 cm^3
• 极化性: 51.02171 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: 4.38
• LOG S: -6.96
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8