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

• ChemBase编号: 343397
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C)CCOc1ccccc1
• InChI: InChI=1S/C22H27N5O2S/c1-17-23-15-20(30-17)16-26-12-8-18(9-13-26)27-21(7-11-24-27)25-22(28)10-14-29-19-5-3-2-4-6-19/h2-7,11,15,18H,8-10,12-14,16H2,1H3,(H,25,28)
• InChIKey: WCJOOHYFODBGKB-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-phenoxypropanamide
• IUPAC传统名: N-(2-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• 别名: N-(1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3239439
• LogD (pH = 7.4): 1.4407076
• Log P: 2.1475997
• 摩尔折射率: 129.2361 cm^3
• 极化性: 45.039665 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.45
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8