({5-[(3-benzoylpiperidin-1-yl)methyl]thiophen-3-yl}methyl)dimethylamine

• ChemBase编号: 708738
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: c1(cc(sc1)CN1CC(C(=O)c2ccccc2)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC(C1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C20H26N2OS/c1-21(2)12-16-11-19(24-15-16)14-22-10-6-9-18(13-22)20(23)17-7-4-3-5-8-17/h3-5,7-8,11,15,18H,6,9-10,12-14H2,1-2H3
• InChIKey: SXADKNIPWFKZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(3-benzoylpiperidin-1-yl)methyl]thiophen-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[(3-benzoylpiperidin-1-yl)methyl]thiophen-3-yl}methyl)dimethylamine
• 别名: [1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-3-piperidinyl](phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.494267
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6455926
• LogD (pH = 7.4): 2.5982296
• Log P: 3.752178
• 摩尔折射率: 102.0783 cm^3
• 极化性: 39.37016 Å^3
• 极化表面积: 23.55 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: 3.17
• LOG S: -3.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6