[3-benzyl-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 713649
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: C(=O)(c1c(ccs1)C)N1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1sccc1C)Cc1ccccc1
• InChI: InChI=1S/C19H23NO2S/c1-15-8-11-23-17(15)18(22)20-10-5-9-19(13-20,14-21)12-16-6-3-2-4-7-16/h2-4,6-8,11,21H,5,9-10,12-14H2,1H3
• InChIKey: OPEIZTQATVDESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-benzyl-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-benzyl-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methanol
• 别名: {3-benzyl-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5884821
• LogD (pH = 7.4): 3.5884824
• Log P: 3.5884824
• 摩尔折射率: 94.3433 cm^3
• 极化性: 35.95976 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.08
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4