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

• ChemBase编号: 350614
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H26N4O3/c1-21-6-4-20-18(21)15-3-2-5-23(12-15)19(24)16-11-17(26-14-16)13-22-7-9-25-10-8-22/h4,6,11,14-15H,2-3,5,7-10,12-13H2,1H3
• InChIKey: WUQVZMUFAMLARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 4-[(4-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]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): -0.30411553
• LogD (pH = 7.4): 0.6712975
• Log P: 0.7082616
• 摩尔折射率: 98.8723 cm^3
• 极化性: 37.40263 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.59
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 4