1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 536443
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)COc2ccc(cc2)C)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O3/c1-16-5-9-20(10-6-16)26-15-21(24)23-13-3-4-18(14-23)22-17-7-11-19(25-2)12-8-17/h5-12,18,22H,3-4,13-15H2,1-2H3
• InChIKey: XKILZOILWLKBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-(4-methylphenoxy)ethanone
• 别名: N-(4-methoxyphenyl)-1-[(4-methylphenoxy)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.57222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6843553
• LogD (pH = 7.4): 3.023165
• Log P: 3.029781
• 摩尔折射率: 103.2198 cm^3
• 极化性: 39.39017 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: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5