ethyl 4-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 325816
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H32N4O3/c1-4-28-21(27)24-13-11-23(12-14-24)19-9-6-10-25(16-19)20(26)17-7-5-8-18(15-17)22(2)3/h5,7-8,15,19H,4,6,9-14,16H2,1-3H3
• InChIKey: ZEBLHEUSESTYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[3-(dimethylamino)benzoyl]-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): 0.75573885
• LogD (pH = 7.4): 1.8464916
• Log P: 1.9136041
• 摩尔折射率: 111.2822 cm^3
• 极化性: 42.06069 Å^3
• 极化表面积: 56.33 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: 2.96
• LOG S: -4.02
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2