3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide

• ChemBase编号: 674850
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: c1(scc(c1)CN1CC(CCC(=O)NC2CC2)CCC1)C(=O)C
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H26N2O2S/c1-13(21)17-9-15(12-23-17)11-20-8-2-3-14(10-20)4-7-18(22)19-16-5-6-16/h9,12,14,16H,2-8,10-11H2,1H3,(H,19,22)
• InChIKey: OBMRAQSCIJXDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 14.806051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09126497
• LogD (pH = 7.4): 1.7153232
• Log P: 2.051704
• 摩尔折射率: 93.3045 cm^3
• 极化性: 36.109756 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7