3-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 335669
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)COc2ccc(cc2)OC)CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-18-5-7-19(8-6-18)27-16-21(25)23-14-10-17(11-15-23)4-9-20(24)22-12-2-3-13-22/h5-8,17H,2-4,9-16H2,1H3
• InChIKey: SFYGFKAZXWJADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(4-methoxyphenoxy)acetyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.586521
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5287836
• LogD (pH = 7.4): 1.5287839
• Log P: 1.5287839
• 摩尔折射率: 103.3992 cm^3
• 极化性: 40.274994 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.31
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6