N-[cyclohexyl(thiophen-2-yl)methyl]-1-cyclopropanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 639212
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: N(C(=O)C1CCN(C(=O)C2CC2)CC1)C(c1sccc1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC(c1cccs1)C1CCCCC1
• InChI: InChI=1S/C21H30N2O2S/c24-20(16-10-12-23(13-11-16)21(25)17-8-9-17)22-19(18-7-4-14-26-18)15-5-2-1-3-6-15/h4,7,14-17,19H,1-3,5-6,8-13H2,(H,22,24)
• InChIKey: FEMMEDPBBFILNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclohexyl(thiophen-2-yl)methyl]-1-cyclopropanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-[cyclohexyl(thiophen-2-yl)methyl]-1-cyclopropanecarbonylpiperidine-4-carboxamide
• 别名: N-[cyclohexyl(2-thienyl)methyl]-1-(cyclopropylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.020536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4981084
• LogD (pH = 7.4): 3.4981089
• Log P: 3.4981089
• 摩尔折射率: 103.677 cm^3
• 极化性: 40.522034 Å^3
• 极化表面积: 49.41 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: 3.19
• LOG S: -4.65
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5