N-[2-(ethylsulfanyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 495505
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: C(=O)(c1ccc(CN2CCCCC2)cc1)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C17H26N2OS/c1-2-21-13-10-18-17(20)16-8-6-15(7-9-16)14-19-11-4-3-5-12-19/h6-9H,2-5,10-14H2,1H3,(H,18,20)
• InChIKey: LSAWAVPJJLQLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[2-(ethylthio)ethyl]-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.925128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.28966033
• LogD (pH = 7.4): 1.3268958
• Log P: 2.8847241
• 摩尔折射率: 92.6415 cm^3
• 极化性: 35.437782 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.82
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7