3-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 649205
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C22H28N2O4/c1-16-13-19-14-18(5-6-20(19)28-16)22(26)24-8-2-3-17(15-24)4-7-21(25)23-9-11-27-12-10-23/h5-6,13-14,17H,2-4,7-12,15H2,1H3
• InChIKey: SDPKIZHLGPFMDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.28
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.8360661
• LogD (pH = 7.4): 1.8360666
• Log P: 1.8360666
• 摩尔折射率: 107.0917 cm^3
• 极化性: 41.84417 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3