N-(1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 362111
• 分子式: C26H34N4OS
• 平均质量: 450.63936
• 单一同位素质量: 450.24533273
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(N(C(=O)c2sccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)C
• InChI: InChI=1S/C26H34N4OS/c1-4-30-19-23(20(2)27-30)18-29-14-12-22(13-15-29)24(17-21-9-6-5-7-10-21)28(3)26(31)25-11-8-16-32-25/h5-11,16,19,22,24H,4,12-15,17-18H2,1-3H3
• InChIKey: YEAZICLEKMRYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-(1-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• 别名: N-(1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6690886
• LogD (pH = 7.4): 3.441087
• Log P: 4.384939
• 摩尔折射率: 143.9827 cm^3
• 极化性: 50.556976 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7