3-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 456389
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1)OC
• InChI: InChI=1S/C21H30N2O5/c1-26-17-6-7-19(27-2)18(14-17)21(25)23-9-3-4-16(15-23)5-8-20(24)22-10-12-28-13-11-22/h6-7,14,16H,3-5,8-13,15H2,1-2H3
• InChIKey: ITBWVFLFWDCEDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1620389
• LogD (pH = 7.4): 1.1620393
• Log P: 1.1620393
• 摩尔折射率: 106.0273 cm^3
• 极化性: 40.77801 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.25
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4