N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 370557
• 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)N(Cc2cscc2)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1cscc1)C)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C18H21N3O2S/c1-20(10-14-7-9-24-13-14)18(23)15-5-6-17(22)21(11-15)12-16-4-2-3-8-19-16/h2-4,7-9,13,15H,5-6,10-12H2,1H3
• InChIKey: AMIPEVMFPTZMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-(2-pyridinylmethyl)-N-(3-thienylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1831982
• LogD (pH = 7.4): 1.200657
• Log P: 1.2008846
• 摩尔折射率: 93.109 cm^3
• 极化性: 35.946957 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.77
• LOG S: -2.01
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5