N-(2-methoxyethyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 499761
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCOC)C1N(C)CCCC1
• Canonical SMILES: COCCN(C(=O)C1CCCCN1C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H26N2O2S/c1-13-7-8-14(21-13)12-18(10-11-20-3)16(19)15-6-4-5-9-17(15)2/h7-8,15H,4-6,9-12H2,1-3H3
• InChIKey: GLBFPLAJSHOGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]piperidine-2-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-N-[(5-methyl-2-thienyl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6946135
• LogD (pH = 7.4): 2.2968864
• Log P: 2.6071246
• 摩尔折射率: 87.1779 cm^3
• 极化性: 33.69954 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6