4-{4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]piperidine-1-carbonyl}morpholine

• ChemBase编号: 484693
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(n(C2CCN(C(=O)N3CCOCC3)CC2)ccn1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)n1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H32N4O3/c1-20(2)15-16(5-12-27-20)18-21-6-9-24(18)17-3-7-22(8-4-17)19(25)23-10-13-26-14-11-23/h6,9,16-17H,3-5,7-8,10-15H2,1-2H3
• InChIKey: AHTLFQBCVUIXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]piperidine-1-carbonyl}morpholine
• IUPAC传统名: 4-{4-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]piperidine-1-carbonyl}morpholine
• 别名: 4-({4-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]piperidin-1-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47485712
• LogD (pH = 7.4): 0.3433085
• Log P: 0.46868068
• 摩尔折射率: 103.4248 cm^3
• 极化性: 39.941387 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.78
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2