3-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}phenol

• ChemBase编号: 850813
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CCC(c3cc(O)ccc3)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H26N2O4/c24-19-3-1-2-17(12-19)16-4-6-23(7-5-16)21(25)18-13-20(27-15-18)14-22-8-10-26-11-9-22/h1-3,12-13,15-16,24H,4-11,14H2
• InChIKey: KTNXBFTZRXTHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}phenol
• 别名: 3-{1-[5-(morpholin-4-ylmethyl)-3-furoyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.454722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6919416
• LogD (pH = 7.4): 2.0120368
• Log P: 2.022005
• 摩尔折射率: 103.7044 cm^3
• 极化性: 39.411682 Å^3
• 极化表面积: 66.15 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: 1.0
• LOG S: -2.17
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4