N-[(4-fluorophenyl)methyl]-3-{1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}propanamide

• ChemBase编号: 325921
• 分子式: C20H25FN2O3S2
• 平均质量: 424.5525032
• 单一同位素质量: 424.12906289
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)S(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C20H25FN2O3S2/c1-15-12-20(27-14-15)28(25,26)23-10-8-16(9-11-23)4-7-19(24)22-13-17-2-5-18(21)6-3-17/h2-3,5-6,12,14,16H,4,7-11,13H2,1H3,(H,22,24)
• InChIKey: USKZWWHXHMZVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(4-methylthiophen-2-ylsulfonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(4-methyl-2-thienyl)sulfonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.310541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4766772
• LogD (pH = 7.4): 3.4766772
• Log P: 3.4766774
• 摩尔折射率: 108.4221 cm^3
• 极化性: 42.415783 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: -5.63
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6