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

• ChemBase编号: 335242
• 分子式: C27H40N6O2
• 平均质量: 480.6455
• 单一同位素质量: 480.32127455
• SMILES: c1(C2N(C3CCN(c4ccc(C(=O)NCCN5CCOCC5)cc4)CC3)CCCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCCCC1c1nccn1C)NCCN1CCOCC1
• InChI: InChI=1S/C27H40N6O2/c1-30-16-11-28-26(30)25-4-2-3-13-33(25)24-9-14-32(15-10-24)23-7-5-22(6-8-23)27(34)29-12-17-31-18-20-35-21-19-31/h5-8,11,16,24-25H,2-4,9-10,12-15,17-21H2,1H3,(H,29,34)
• InChIKey: OYIWPULWTPNQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-{4-[2-(1-methylimidazol-2-yl)piperidin-1-yl]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-[2-(1-methyl-1H-imidazol-2-yl)-1,4'-bipiperidin-1'-yl]-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): -1.2347945
• LogD (pH = 7.4): 1.1260743
• Log P: 1.9477242
• 摩尔折射率: 140.6848 cm^3
• 极化性: 53.490585 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.0
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 7