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

• ChemBase编号: 427839
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C)CCCc1ccccc1
• InChI: InChI=1S/C23H29N5OS/c1-18-24-16-21(30-18)17-27-14-11-20(12-15-27)28-22(10-13-25-28)26-23(29)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10,13,16,20H,5,8-9,11-12,14-15,17H2,1H3,(H,26,29)
• InChIKey: FMUXGXQMYZMMBK-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)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-(1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.52589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.645572
• LogD (pH = 7.4): 2.4102287
• Log P: 3.1171606
• 摩尔折射率: 132.4985 cm^3
• 极化性: 46.18969 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8