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

• ChemBase编号: 342605
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c24-20(17-12-18(26-15-17)13-22-8-10-25-11-9-22)23-7-6-21-19(14-23)16-4-2-1-3-5-16/h1-5,12,15,19,21H,6-11,13-14H2
• InChIKey: LNTAPZJLHYAPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-phenylpiperazine-1-carbonyl)furan-2-yl]methyl}morpholine
• IUPAC传统名: 4-{[4-(3-phenylpiperazine-1-carbonyl)furan-2-yl]methyl}morpholine
• 别名: 4-({4-[(3-phenylpiperazin-1-yl)carbonyl]-2-furyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7334887
• LogD (pH = 7.4): 1.0801493
• Log P: 1.302693
• 摩尔折射率: 99.9761 cm^3
• 极化性: 38.481018 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 0.23
• LOG S: -3.3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4