N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 403609
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(CC(NC(=O)Cc2cscc2)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(Cc1cscc1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H28N2OS/c21-18(11-16-8-10-22-14-16)19-17-7-4-9-20(13-17)12-15-5-2-1-3-6-15/h8,10,14-15,17H,1-7,9,11-13H2,(H,19,21)
• InChIKey: FPGVSZWFCFXGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(thiophen-3-yl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.789546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.07782128
• LogD (pH = 7.4): 1.4995242
• Log P: 3.4066617
• 摩尔折射率: 92.1656 cm^3
• 极化性: 36.03273 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.85
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5