N-(1-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 391848
• 分子式: C26H32N4OS
• 平均质量: 448.62348
• 单一同位素质量: 448.22968266
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C2CCCC2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C26H32N4OS/c31-26(18-20-6-2-1-3-7-20)28-25-12-15-27-30(25)22-13-16-29(17-14-22)19-23-10-11-24(32-23)21-8-4-5-9-21/h1-3,6-7,10-12,15,21-22H,4-5,8-9,13-14,16-19H2,(H,28,31)
• InChIKey: LXPOHJSCAIZQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-(1-{1-[(5-cyclopentyl-2-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0212233
• LogD (pH = 7.4): 3.733582
• Log P: 5.0294676
• 摩尔折射率: 142.2049 cm^3
• 极化性: 50.019768 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -7.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7