N-(4-{4-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl}phenyl)-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 657932
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(NCC(CO)(C)C)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCC(CO)(C)C
• InChI: InChI=1S/C25H35N3O3/c1-25(2,18-29)17-26-20-12-14-28(15-13-20)22-8-6-21(7-9-22)27-24(30)16-19-4-10-23(31-3)11-5-19/h4-11,20,26,29H,12-18H2,1-3H3,(H,27,30)
• InChIKey: JNBRVJJFCJGFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl}phenyl)-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-(4-{4-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl}phenyl)-2-(4-methoxyphenyl)acetamide
• 别名: N-(4-{4-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-piperidinyl}phenyl)-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.944406
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.24941066
• LogD (pH = 7.4): 0.36948496
• Log P: 2.9809597
• 摩尔折射率: 126.6081 cm^3
• 极化性: 48.291225 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.76
• LOG S: -4.69
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 8