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

• ChemBase编号: 514113
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: C(=O)(N1CC(CO)(CCC1)CCOC)c1c(cc(cc1)OC)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C18H27NO4/c1-14-11-15(23-3)5-6-16(14)17(21)19-9-4-7-18(12-19,13-20)8-10-22-2/h5-6,11,20H,4,7-10,12-13H2,1-3H3
• InChIKey: ZEITYVHIWABGIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5905732
• LogD (pH = 7.4): 1.5905735
• Log P: 1.5905735
• 摩尔折射率: 90.5015 cm^3
• 极化性: 34.610153 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.61
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6