methyl 4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 417677
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(23-14-12-22(2)13-15-23)17-8-10-24(11-9-17)20(25)18-4-6-19(7-5-18)21(26)27-3/h4-7,16-17H,8-15H2,1-3H3
• InChIKey: OBEFADGORQDRHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}benzoate
• 别名: methyl 4-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3088132
• LogD (pH = 7.4): 0.10560808
• Log P: 2.0258167
• 摩尔折射率: 107.6931 cm^3
• 极化性: 41.27365 Å^3
• 极化表面积: 53.09 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5