N-[2-(5-methylthiophen-2-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 419603
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: s1c(ccc1C)CCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C19H24N2OS/c1-14-7-8-18(23-14)9-11-21-19(22)16-5-2-4-15(12-16)17-6-3-10-20-13-17/h2,4-5,7-8,12,17,20H,3,6,9-11,13H2,1H3,(H,21,22)
• InChIKey: UOGKCTGAQBDZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylthiophen-2-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(5-methylthiophen-2-yl)ethyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[2-(5-methyl-2-thienyl)ethyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.0095005
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.58630294
• LogD (pH = 7.4): 1.3284433
• Log P: 3.8024573
• 摩尔折射率: 96.8013 cm^3
• 极化性: 36.7728 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 3.34
• LOG S: -4.45
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5