4-(4-{[(4-methoxyphenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 529845
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C26H36N4O3/c1-32-25-8-2-21(3-9-25)20-28-23-10-13-30(14-11-23)24-6-4-22(5-7-24)26(31)27-12-15-29-16-18-33-19-17-29/h2-9,23,28H,10-20H2,1H3,(H,27,31)
• InChIKey: YENYZPCQWPPUNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(4-methoxyphenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[(4-methoxyphenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-{4-[(4-methoxybenzyl)amino]-1-piperidinyl}-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7170818
• LogD (pH = 7.4): -0.074123785
• Log P: 2.16631
• 摩尔折射率: 132.7875 cm^3
• 极化性: 50.794384 Å^3
• 极化表面积: 66.07 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: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.62
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8