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

• ChemBase编号: 628950
• 分子式: C20H25FN2O3S2
• 平均质量: 424.5525032
• 单一同位素质量: 424.12906289
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C20H25FN2O3S2/c1-15-10-12-27-20(15)28(25,26)23-11-4-5-16(14-23)8-9-19(24)22-13-17-6-2-3-7-18(17)21/h2-3,6-7,10,12,16H,4-5,8-9,11,13-14H2,1H3,(H,22,24)
• InChIKey: XDEDEAGPEBDMAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.554631
• LogD (pH = 7.4): 3.554631
• Log P: 3.554631
• 摩尔折射率: 108.3451 cm^3
• 极化性: 42.41535 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: -4.89
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6