4-{1-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 534133
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ncc[nH]3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C19H29N5O3/c25-18(23-10-12-27-13-11-23)15-2-1-7-24(14-15)16-3-8-22(9-4-16)19(26)17-20-5-6-21-17/h5-6,15-16H,1-4,7-14H2,(H,20,21)
• InChIKey: BGFXBLKVBBLPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(1H-imidazol-2-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 10.016951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.168762
• LogD (pH = 7.4): -2.8547707
• Log P: -1.2931376
• 摩尔折射率: 101.7309 cm^3
• 极化性: 38.900764 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.97
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3