4-({4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]furan-2-yl}methyl)morpholine

• ChemBase编号: 841094
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c1-4-17-12-21(5-6-22(17)15(2)3)19(23)16-11-18(25-14-16)13-20-7-9-24-10-8-20/h11,14-15,17H,4-10,12-13H2,1-3H3
• InChIKey: OXQTYSPSSKZLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-{[4-(3-ethyl-4-isopropylpiperazine-1-carbonyl)furan-2-yl]methyl}morpholine
• 别名: 4-({4-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-furyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91700476
• LogD (pH = 7.4): 1.1089147
• Log P: 1.6139811
• 摩尔折射率: 99.0982 cm^3
• 极化性: 38.10223 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.61
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5