{3-ethyl-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 526270
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)c2cc(c(cc2)OC)CC=C)CC(CO)(CCC1)CC
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1CCCC(C1)(CC)CO
• InChI: InChI=1S/C19H27NO3/c1-4-7-15-12-16(8-9-17(15)23-3)18(22)20-11-6-10-19(5-2,13-20)14-21/h4,8-9,12,21H,1,5-7,10-11,13-14H2,2-3H3
• InChIKey: YDVIKRSTLAOLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: [1-(3-allyl-4-methoxybenzoyl)-3-ethyl-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): 2.9692748
• LogD (pH = 7.4): 2.969275
• Log P: 2.969275
• 摩尔折射率: 93.0677 cm^3
• 极化性: 35.578156 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.94
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6