1-[1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 673377
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCC(CC1)C(Cc1ccccc1)O)C
• InChI: InChI=1S/C20H25NO3S/c1-14-12-18(24-2)19(25-14)20(23)21-10-8-16(9-11-21)17(22)13-15-6-4-3-5-7-15/h3-7,12,16-17,22H,8-11,13H2,1-2H3
• InChIKey: WYXMDFNZWQAOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.523871
• LogD (pH = 7.4): 3.523871
• Log P: 3.523871
• 摩尔折射率: 100.9193 cm^3
• 极化性: 38.408073 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.56
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5