3-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 547823
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-16-14-18(8-9-19(16)26-2)21(25)23-13-5-6-17(15-23)7-10-20(24)22-11-3-4-12-22/h8-9,14,17H,3-7,10-13,15H2,1-2H3
• InChIKey: IKGMCMUTLPGNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(4-methoxy-3-methylbenzoyl)-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): 2.4574294
• LogD (pH = 7.4): 2.45743
• Log P: 2.45743
• 摩尔折射率: 103.0718 cm^3
• 极化性: 39.294464 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.1
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4