4-(4-{methyl[(3-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 441945
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(N(Cc2ncccc2C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)Cc1ncccc1C
• InChI: InChI=1S/C26H37N5O2/c1-21-4-3-11-27-25(21)20-29(2)23-9-13-31(14-10-23)24-7-5-22(6-8-24)26(32)28-12-15-30-16-18-33-19-17-30/h3-8,11,23H,9-10,12-20H2,1-2H3,(H,28,32)
• InChIKey: FXQFAJLAOHLWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{methyl[(3-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{methyl[(3-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-(4-{methyl[(3-methyl-2-pyridinyl)methyl]amino}-1-piperidinyl)-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2358599
• LogD (pH = 7.4): 1.2064732
• Log P: 2.0842502
• 摩尔折射率: 133.9811 cm^3
• 极化性: 50.986313 Å^3
• 极化表面积: 60.94 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.41
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8