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

• ChemBase编号: 785885
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(C(=O)N2CCN(Cc3c(C)cccc3)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H29N3O3/c1-16-7-3-4-8-17(16)15-21-11-13-22(14-12-21)19(24)18-9-5-6-10-23(18)20(25)26-2/h3-4,7-8,18H,5-6,9-15H2,1-2H3
• InChIKey: IYDNWLYEUONSCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.962317
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5859473
• LogD (pH = 7.4): 2.0839114
• Log P: 2.3020842
• 摩尔折射率: 101.1743 cm^3
• 极化性: 39.212765 Å^3
• 极化表面积: 53.09 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: 1.8
• LOG S: -3.36
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4