N-[(2-fluorophenyl)methyl]-3-{1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}propanamide

• ChemBase编号: 819576
• 分子式: C20H25FN2O3S2
• 平均质量: 424.5525032
• 单一同位素质量: 424.12906289
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C20H25FN2O3S2/c1-15-8-11-20(27-15)28(25,26)23-12-4-5-16(14-23)9-10-19(24)22-13-17-6-2-3-7-18(17)21/h2-3,6-8,11,16H,4-5,9-10,12-14H2,1H3,(H,22,24)
• InChIKey: QFPQADXYCIPQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-[1-(5-methylthiophen-2-ylsulfonyl)piperidin-3-yl]propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[(5-methyl-2-thienyl)sulfonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.254319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6870704
• LogD (pH = 7.4): 3.6870704
• Log P: 3.6870704
• 摩尔折射率: 108.3602 cm^3
• 极化性: 42.419132 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.22
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6