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

• ChemBase编号: 688501
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)N2CCCC2)CC1)C(=O)C
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H28N2O2S/c1-15(22)18-12-17(14-24-18)13-20-10-6-16(7-11-20)4-5-19(23)21-8-2-3-9-21/h12,14,16H,2-11,13H2,1H3
• InChIKey: TXUXAJWGQMOXQA-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-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[4-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.021542458
• LogD (pH = 7.4): 1.7061536
• Log P: 2.1376593
• 摩尔折射率: 98.608 cm^3
• 极化性: 37.948654 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6