N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 372908
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)C)C1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C18H21N3O2S/c1-13-5-7-16(24-13)10-20-18(23)14-6-8-17(22)21(11-14)12-15-4-2-3-9-19-15/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,20,23)
• InChIKey: LRKITNGWVWFUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7378224
• LogD (pH = 7.4): 1.7552812
• Log P: 1.7555088
• 摩尔折射率: 93.0527 cm^3
• 极化性: 35.87098 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.42
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5