1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 471703
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1sc(cc1)C1CCCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C18H28N2OS/c1-19-18(21)16-9-5-6-12-20(16)13-15-10-11-17(22-15)14-7-3-2-4-8-14/h10-11,14,16H,2-9,12-13H2,1H3,(H,19,21)
• InChIKey: YEWCGULFWNGALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(5-cyclohexyl-2-thienyl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.607073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8019594
• LogD (pH = 7.4): 3.5209827
• Log P: 4.031992
• 摩尔折射率: 92.2341 cm^3
• 极化性: 35.954052 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.4
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4