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

• ChemBase编号: 518848
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H28N2O4/c1-17-3-2-4-20(13-17)28-19-5-7-24(8-6-19)22(25)18-14-21(27-16-18)15-23-9-11-26-12-10-23/h2-4,13-14,16,19H,5-12,15H2,1H3
• InChIKey: VULWBMFUMQZNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-(3-methylphenoxy)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[4-(3-methylphenoxy)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 4-[(4-{[4-(3-methylphenoxy)-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): 1.8900006
• LogD (pH = 7.4): 2.2138336
• Log P: 2.2200139
• 摩尔折射率: 107.9633 cm^3
• 极化性: 41.247227 Å^3
• 极化表面积: 55.15 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: 1.84
• LOG S: -3.57
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5