methyl 4-{4-[3-(3-methylpiperidin-1-yl)propanoyl]piperazin-1-yl}benzoate

• ChemBase编号: 737529
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCN1CCCC(C1)C
• InChI: InChI=1S/C21H31N3O3/c1-17-4-3-10-22(16-17)11-9-20(25)24-14-12-23(13-15-24)19-7-5-18(6-8-19)21(26)27-2/h5-8,17H,3-4,9-16H2,1-2H3
• InChIKey: QUQKJDRWPMKPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[3-(3-methylpiperidin-1-yl)propanoyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[3-(3-methylpiperidin-1-yl)propanoyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[3-(3-methyl-1-piperidinyl)propanoyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9072417
• LogD (pH = 7.4): 0.29201803
• Log P: 2.5026307
• 摩尔折射率: 107.5752 cm^3
• 极化性: 41.105568 Å^3
• 极化表面积: 53.09 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: 2.95
• LOG S: -2.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5