N-methyl-N-(2-phenyl-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide

• ChemBase编号: 363026
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: C(=O)(N(C(C1CCN(C(=O)Cn2nccc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C24H28N4O2S/c1-26(24(30)22-9-5-16-31-22)21(17-19-7-3-2-4-8-19)20-10-14-27(15-11-20)23(29)18-28-13-6-12-25-28/h2-9,12-13,16,20-21H,10-11,14-15,17-18H2,1H3
• InChIKey: TVWSHTHEYRPFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenyl-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(1H-pyrazol-1-ylacetyl)-4-piperidinyl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0736446
• LogD (pH = 7.4): 3.0737557
• Log P: 3.0737572
• 摩尔折射率: 133.8001 cm^3
• 极化性: 46.72603 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.2
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7