(5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase编号: 822412
• 分子式: C22H29NO3S
• 平均质量: 387.53556
• 单一同位素质量: 387.18681479
• SMILES: c1(C(=O)C2CN(Cc3cc(c(OC(C)C)cc3)CO)CCC2)c(ccs1)C
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H29NO3S/c1-15(2)26-20-7-6-17(11-19(20)14-24)12-23-9-4-5-18(13-23)21(25)22-16(3)8-10-27-22/h6-8,10-11,15,18,24H,4-5,9,12-14H2,1-3H3
• InChIKey: RMSNXSKKEIUGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (2-isopropoxy-5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenyl)methanol
• 别名: {1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 14.620934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1295073
• LogD (pH = 7.4): 3.78765
• Log P: 4.1725645
• 摩尔折射率: 111.0233 cm^3
• 极化性: 42.73858 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: 4.13
• LOG S: -4.07
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6