3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-benzyl-N-methylpropanamide

• ChemBase编号: 511380
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)C(=O)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H30N2O2S/c1-18(26)22-14-21(17-28-22)16-25-12-10-19(11-13-25)8-9-23(27)24(2)15-20-6-4-3-5-7-20/h3-7,14,17,19H,8-13,15-16H2,1-2H3
• InChIKey: VCZUUTXDJQZFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-benzyl-N-methylpropanamide
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-benzyl-N-methylpropanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-N-benzyl-N-methylpropanamide

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): 1.3402183
• LogD (pH = 7.4): 3.0248291
• Log P: 3.4563348
• 摩尔折射率: 115.6796 cm^3
• 极化性: 44.581856 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.79
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8