2-(4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 406136
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: c1(C(=O)C2CN(Cc3ccc(cc3)OCCO)CCC2)c(ccs1)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H25NO3S/c1-15-8-12-25-20(15)19(23)17-3-2-9-21(14-17)13-16-4-6-18(7-5-16)24-11-10-22/h4-8,12,17,22H,2-3,9-11,13-14H2,1H3
• InChIKey: VDVAXELYGXBKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: {1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 14.977034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3156714
• LogD (pH = 7.4): 3.0147605
• Log P: 3.4764292
• 摩尔折射率: 101.3323 cm^3
• 极化性: 39.063663 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.34
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7