3-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 393147
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C22H32N2O3/c1-27-20-10-6-18(7-11-20)8-12-22(26)24-16-4-5-19(17-24)9-13-21(25)23-14-2-3-15-23/h6-7,10-11,19H,2-5,8-9,12-17H2,1H3
• InChIKey: RAJILEUYFCZQKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.368742
• LogD (pH = 7.4): 2.3687425
• Log P: 2.3687425
• 摩尔折射率: 106.683 cm^3
• 极化性: 41.427 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6