N-(1-benzothiophen-2-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 313889
• 分子式: C22H21FN2O2S
• 平均质量: 396.4777432
• 单一同位素质量: 396.13077714
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc3c(c2)cccc3)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H21FN2O2S/c23-18-6-3-4-15(10-18)13-25-14-17(8-9-21(25)26)22(27)24-12-19-11-16-5-1-2-7-20(16)28-19/h1-7,10-11,17H,8-9,12-14H2,(H,24,27)
• InChIKey: QYBOUDUZVDTKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.833278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4841332
• LogD (pH = 7.4): 3.4841332
• Log P: 3.4841332
• 摩尔折射率: 107.1262 cm^3
• 极化性: 42.15385 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.98
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5