3-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 434888
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c1(oc(cc1)C)c1c(CN2CCC(CCC(=O)N3CCOCC3)CC2)cccc1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C24H32N2O3/c1-19-6-8-23(29-19)22-5-3-2-4-21(22)18-25-12-10-20(11-13-25)7-9-24(27)26-14-16-28-17-15-26/h2-6,8,20H,7,9-18H2,1H3
• InChIKey: OUOKREPUYVJKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[2-(5-methyl-2-furyl)benzyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37939882
• LogD (pH = 7.4): 1.0414827
• Log P: 2.9498658
• 摩尔折射率: 115.5256 cm^3
• 极化性: 45.826263 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.0
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6