4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 653088
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C)NCc1cccnc1
• InChI: InChI=1S/C26H37N5O2/c1-26(2,31-14-16-33-17-15-31)20-29-23-9-12-30(13-10-23)24-7-5-22(6-8-24)25(32)28-19-21-4-3-11-27-18-21/h3-8,11,18,23,29H,9-10,12-17,19-20H2,1-2H3,(H,28,32)
• InChIKey: CKTUHBMOVDAACZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.607462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6198268
• LogD (pH = 7.4): -0.94729525
• Log P: 1.8034607
• 摩尔折射率: 133.2244 cm^3
• 极化性: 51.062416 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.23
• LOG S: -3.69
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8