N-(1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase编号: 712199
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C)CCc1ccccc1
• InChI: InChI=1S/C22H27N5OS/c1-17-23-15-20(29-17)16-26-13-10-19(11-14-26)27-21(9-12-24-27)25-22(28)8-7-18-5-3-2-4-6-18/h2-6,9,12,15,19H,7-8,10-11,13-14,16H2,1H3,(H,25,28)
• InChIKey: XEHMEQNVMFSBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide
• IUPAC传统名: N-(2-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• 别名: N-(1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.518043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2010095
• LogD (pH = 7.4): 1.9656655
• Log P: 2.672592
• 摩尔折射率: 127.8975 cm^3
• 极化性: 44.34928 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7