3-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 347505
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-18-9-8-17(14-19(18)27-2)21(25)23-13-5-6-16(15-23)7-10-20(24)22-11-3-4-12-22/h8-9,14,16H,3-7,10-13,15H2,1-2H3
• InChIKey: LWJZCNYCCSZSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(3,4-dimethoxybenzoyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7863368
• LogD (pH = 7.4): 1.7863373
• Log P: 1.7863373
• 摩尔折射率: 104.4938 cm^3
• 极化性: 40.061794 Å^3
• 极化表面积: 59.08 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: 0.94
• LOG S: -2.34
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4