4-fluoro-N-{[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 567968
• 分子式: C22H25FN2O2S
• 平均质量: 400.5095032
• 单一同位素质量: 400.16207727
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)F)CCC2)scc2c1CCCC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C22H25FN2O2S/c23-18-9-7-16(8-10-18)21(26)24-12-15-4-3-11-25(13-15)22(27)20-19-6-2-1-5-17(19)14-28-20/h7-10,14-15H,1-6,11-13H2,(H,24,26)
• InChIKey: IOPKYPCWSDLAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-fluoro-N-{[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 4-fluoro-N-{[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1654315
• LogD (pH = 7.4): 4.165432
• Log P: 4.165432
• 摩尔折射率: 109.7336 cm^3
• 极化性: 40.746506 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.72
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4