1-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 334840
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(scc(c1)CN1CC(CNC(=O)NC(C)C)CCC1)C(=O)C
• Canonical SMILES: CC(NC(=O)NCC1CCCN(C1)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C17H27N3O2S/c1-12(2)19-17(22)18-8-14-5-4-6-20(9-14)10-15-7-16(13(3)21)23-11-15/h7,11-12,14H,4-6,8-10H2,1-3H3,(H2,18,19,22)
• InChIKey: WONNKEALSUAMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}methyl)-3-isopropylurea
• 别名: N-({1-[(5-acetyl-3-thienyl)methyl]piperidin-3-yl}methyl)-N'-isopropylurea

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.65
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.2009043
• LogD (pH = 7.4): 1.3345585
• Log P: 1.5808668
• 摩尔折射率: 94.179 cm^3
• 极化性: 36.139465 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.548608
• 质子受体: 3