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

• ChemBase编号: 436018
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H26N4O4/c1-22-6-4-21-19(22)18(25)15-3-2-5-24(12-15)20(26)16-11-17(28-14-16)13-23-7-9-27-10-8-23/h4,6,11,14-15H,2-3,5,7-10,12-13H2,1H3
• InChIKey: LLKRRENJSFVNQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[5-(4-morpholinylmethyl)-3-furoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.689781
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41531354
• LogD (pH = 7.4): 0.51894087
• Log P: 0.52038926
• 摩尔折射率: 104.3116 cm^3
• 极化性: 39.3393 Å^3
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.62
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 5