N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 636770
• 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)NCc2cc3c(scc3)cc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C22H21FN2O2S/c23-19-3-1-2-16(11-19)13-25-14-18(5-7-21(25)26)22(27)24-12-15-4-6-20-17(10-15)8-9-28-20/h1-4,6,8-11,18H,5,7,12-14H2,(H,24,27)
• InChIKey: MGNMXJYXDPQVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.883641
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3516936
• LogD (pH = 7.4): 3.3516939
• Log P: 3.3516939
• 摩尔折射率: 107.3421 cm^3
• 极化性: 42.149624 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: -4.93
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5