N-[(1-methylpiperidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide

• ChemBase编号: 865671
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: s1c(ccc1)CCCC(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)CCCc1cccs1
• InChI: InChI=1S/C15H24N2OS/c1-17-9-3-5-13(12-17)11-16-15(18)8-2-6-14-7-4-10-19-14/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,16,18)
• InChIKey: GIODROPYOVDZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide
• 别名: N-[(1-methylpiperidin-3-yl)methyl]-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 16.02474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8086704
• LogD (pH = 7.4): 0.8135235
• Log P: 2.3587098
• 摩尔折射率: 80.5007 cm^3
• 极化性: 31.238926 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: 2.08
• LOG S: -3.02
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6