2-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)morpholin-3-yl]-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 478594
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)C(CC(=O)N2CCC(CC2)C)COCC1
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1COCCN1C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H28N2O4/c1-15-4-7-22(8-5-15)20(24)13-18-14-26-11-9-23(18)21(25)17-2-3-19-16(12-17)6-10-27-19/h2-3,12,15,18H,4-11,13-14H2,1H3
• InChIKey: UHDSYLZETODIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)morpholin-3-yl]-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)morpholin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 4-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4875126
• LogD (pH = 7.4): 1.487513
• Log P: 1.487513
• 摩尔折射率: 102.5375 cm^3
• 极化性: 39.277725 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3