4-({1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 785410
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C22H28N2O3/c1-17-5-6-21(27-17)19-3-2-4-20(15-19)22(25)24-9-7-18(8-10-24)16-23-11-13-26-14-12-23/h2-6,15,18H,7-14,16H2,1H3
• InChIKey: ODCDGYBWPLYKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-({1-[3-(5-methyl-2-furyl)benzoyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10725278
• LogD (pH = 7.4): 1.8516259
• Log P: 2.447178
• 摩尔折射率: 106.9502 cm^3
• 极化性: 41.919903 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.75
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4