3-(1-methylpiperidin-2-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide

• ChemBase编号: 675308
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: c1(c(ccs1)C)CCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1sccc1C
• InChI: InChI=1S/C16H26N2OS/c1-13-9-12-20-15(13)8-10-17-16(19)7-6-14-5-3-4-11-18(14)2/h9,12,14H,3-8,10-11H2,1-2H3,(H,17,19)
• InChIKey: XMRZOCJAIOBCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
• 别名: 3-(1-methylpiperidin-2-yl)-N-[2-(3-methyl-2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.149307
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.42757165
• LogD (pH = 7.4): 0.8495896
• Log P: 2.9601305
• 摩尔折射率: 85.4673 cm^3
• 极化性: 32.99639 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6