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

• ChemBase编号: 443515
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(CC1)NCCc1ncccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C27H32N4O2/c1-33-26-11-5-21(6-12-26)20-27(32)30-24-7-9-25(10-8-24)31-18-14-23(15-19-31)29-17-13-22-4-2-3-16-28-22/h2-12,16,23,29H,13-15,17-20H2,1H3,(H,30,32)
• InChIKey: MEUXBDBXAXNHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-[4-(4-{[2-(2-pyridinyl)ethyl]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): 0.23887111
• LogD (pH = 7.4): 1.0854485
• Log P: 3.4647121
• 摩尔折射率: 133.324 cm^3
• 极化性: 50.77587 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.73
• LOG S: -5.93
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8