ethyl 4-{3-[benzyl(methyl)amino]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 837716
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)OCC)CCC(N2CC(N(Cc3ccccc3)C)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H33N3O2/c1-3-26-21(25)23-14-11-19(12-15-23)24-13-7-10-20(17-24)22(2)16-18-8-5-4-6-9-18/h4-6,8-9,19-20H,3,7,10-17H2,1-2H3
• InChIKey: IVWPASNCEABVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[benzyl(methyl)amino]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[benzyl(methyl)amino]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 3-[benzyl(methyl)amino]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2725514
• LogD (pH = 7.4): 0.33638635
• Log P: 2.6286511
• 摩尔折射率: 105.9255 cm^3
• 极化性: 41.450214 Å^3
• 极化表面积: 36.02 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: 3.74
• LOG S: -2.89
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4