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

• ChemBase编号: 502831
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2CC(Cn3cncc3)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H26N4O3/c24-19(17-10-18(26-14-17)13-21-6-8-25-9-7-21)23-4-1-2-16(12-23)11-22-5-3-20-15-22/h3,5,10,14-16H,1-2,4,6-9,11-13H2
• InChIKey: IEIAKZUSJWXNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 4-[(4-{[3-(1H-imidazol-1-ylmethyl)-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): -0.3909698
• LogD (pH = 7.4): 0.39706916
• Log P: 0.4716272
• 摩尔折射率: 99.0296 cm^3
• 极化性: 37.481815 Å^3
• 极化表面积: 63.74 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: -0.51
• LOG S: -2.69
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 5