N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 313785
• 分子式: C26H33FN2O2S
• 平均质量: 456.6158232
• 单一同位素质量: 456.22467753
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(C(=O)CC2CCCC2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F)CC1CCCC1
• InChI: InChI=1S/C26H33FN2O2S/c1-28(26(31)22-12-15-32-18-22)24(17-21-8-4-5-9-23(21)27)20-10-13-29(14-11-20)25(30)16-19-6-2-3-7-19/h4-5,8-9,12,15,18-20,24H,2-3,6-7,10-11,13-14,16-17H2,1H3
• InChIKey: VSDYPXUQKWNSJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.839119
• LogD (pH = 7.4): 4.83912
• Log P: 4.83912
• 摩尔折射率: 127.0064 cm^3
• 极化性: 48.457993 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -6.0
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7