2-(4-methoxyphenyl)-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 567168
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(NCc2ccncc2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1ccncc1
• InChI: InChI=1S/C26H30N4O2/c1-32-25-8-2-20(3-9-25)18-26(31)29-23-4-6-24(7-5-23)30-16-12-22(13-17-30)28-19-21-10-14-27-15-11-21/h2-11,14-15,22,28H,12-13,16-19H2,1H3,(H,29,31)
• InChIKey: FWGHZUUQMJEZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-(4-{4-[(4-pyridinylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.493005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.018981026
• LogD (pH = 7.4): 1.1520146
• Log P: 3.1462274
• 摩尔折射率: 129.1468 cm^3
• 极化性: 49.00595 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -5.33
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7