ethyl 4-{1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 608735
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H33N3O3/c1-4-28-22(27)24-12-10-23(11-13-24)20-6-5-9-25(16-20)21(26)15-19-8-7-17(2)18(3)14-19/h7-8,14,20H,4-6,9-13,15-16H2,1-3H3
• InChIKey: ILTPSIUVHKNSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(3,4-dimethylphenyl)acetyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5514327
• LogD (pH = 7.4): 2.7268252
• Log P: 2.8125684
• 摩尔折射率: 110.9874 cm^3
• 极化性: 42.816357 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.38
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5