3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 495031
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C23H30N2O4/c1-16-3-5-19-17(2)22(29-20(19)15-16)23(27)25-9-7-18(8-10-25)4-6-21(26)24-11-13-28-14-12-24/h3,5,15,18H,4,6-14H2,1-2H3
• InChIKey: KXBDWOWMZMZXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-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): 2.5053952
• LogD (pH = 7.4): 2.5053954
• Log P: 2.5053954
• 摩尔折射率: 111.9789 cm^3
• 极化性: 43.61543 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.05
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4