2-methoxy-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 826877
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(Cc2cc(OC)ccc2)CC(NC(=O)COC)CCC1
• Canonical SMILES: COCC(=O)NC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C16H24N2O3/c1-20-12-16(19)17-14-6-4-8-18(11-14)10-13-5-3-7-15(9-13)21-2/h3,5,7,9,14H,4,6,8,10-12H2,1-2H3,(H,17,19)
• InChIKey: KCYQISWMFHAONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-methoxy-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}acetamide
• 别名: 2-methoxy-N-[1-(3-methoxybenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.135884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0653567
• LogD (pH = 7.4): 0.6257402
• Log P: 1.0702771
• 摩尔折射率: 82.1221 cm^3
• 极化性: 32.1156 Å^3
• 极化表面积: 50.8 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: 1.8
• LOG S: -0.93
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4