[3-ethyl-1-(2-methoxy-4-methylbenzoyl)piperidin-3-yl]methanol

• ChemBase编号: 650386
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C(=O)(c1c(cc(cc1)C)OC)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C17H25NO3/c1-4-17(12-19)8-5-9-18(11-17)16(20)14-7-6-13(2)10-15(14)21-3/h6-7,10,19H,4-5,8-9,11-12H2,1-3H3
• InChIKey: ONNMAQFXPREAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-ethyl-1-(2-methoxy-4-methylbenzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-ethyl-1-(2-methoxy-4-methylbenzoyl)piperidin-3-yl]methanol
• 别名: [3-ethyl-1-(2-methoxy-4-methylbenzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3841255
• LogD (pH = 7.4): 2.3841257
• Log P: 2.3841257
• 摩尔折射率: 83.8216 cm^3
• 极化性: 32.06745 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4