1-[(5-acetylthiophen-3-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 485061
• 分子式: C22H23N3O2S2
• 平均质量: 425.56692
• 单一同位素质量: 425.12316899
• SMILES: c1(scc(c1)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)C(=O)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1csc(c1)C(=O)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H23N3O2S2/c1-15(26)21-9-16(12-29-21)10-25-8-2-3-18(11-25)22(27)24-19-6-4-17(5-7-19)20-13-28-14-23-20/h4-7,9,12-14,18H,2-3,8,10-11H2,1H3,(H,24,27)
• InChIKey: OJPBYGNSUKPBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-acetylthiophen-3-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-acetylthiophen-3-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-acetyl-3-thienyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.624407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8154761
• LogD (pH = 7.4): 3.423547
• Log P: 3.74036
• 摩尔折射率: 118.3712 cm^3
• 极化性: 45.924114 Å^3
• 极化表面积: 62.3 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: 3.65
• LOG S: -5.06
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6