methyl 2-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}piperidine-1-carboxylate

• ChemBase编号: 621016
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(C(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O4/c1-15-6-8-16(9-7-15)13-21-11-12-22(14-18(21)24)19(25)17-5-3-4-10-23(17)20(26)27-2/h6-9,17H,3-5,10-14H2,1-2H3
• InChIKey: MZOPDFMSDASQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 2-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}piperidine-1-carboxylate
• 别名: methyl 2-{[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.598566
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4018326
• LogD (pH = 7.4): 1.4018326
• Log P: 1.4018326
• 摩尔折射率: 100.8554 cm^3
• 极化性: 38.925613 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.97
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4