ethyl 4-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 471526
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cc(C(=O)C)ccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H31N3O3/c1-3-27-21(26)24-12-10-23(11-13-24)20-8-5-9-22(16-20)15-18-6-4-7-19(14-18)17(2)25/h4,6-7,14,20H,3,5,8-13,15-16H2,1-2H3
• InChIKey: TUKPUXWDBUQAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[1-(3-acetylbenzyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47420096
• LogD (pH = 7.4): 1.2952981
• Log P: 2.006612
• 摩尔折射率: 106.9273 cm^3
• 极化性: 41.495537 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
• Acid pKa: 16.060518

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.32
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4