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

• ChemBase编号: 416675
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O3/c1-25-19-10-8-17(9-11-19)22-18-6-4-12-23(15-18)21(24)14-16-5-3-7-20(13-16)26-2/h3,5,7-11,13,18,22H,4,6,12,14-15H2,1-2H3
• InChIKey: HMMACQLHMAPYFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3047001
• LogD (pH = 7.4): 2.6687682
• Log P: 2.6761246
• 摩尔折射率: 103.4016 cm^3
• 极化性: 39.464798 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: 4.62
• LOG S: -4.07
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4