3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 694548
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)N2CCOCC2)CC1)C(=O)C
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-15(22)18-12-17(14-25-18)13-20-6-4-16(5-7-20)2-3-19(23)21-8-10-24-11-9-21/h12,14,16H,2-11,13H2,1H3
• InChIKey: CDUYIWLXRUWEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 1-[4-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6027554
• LogD (pH = 7.4): 1.0818557
• Log P: 1.5133613
• 摩尔折射率: 100.1415 cm^3
• 极化性: 38.657364 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6