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

• ChemBase编号: 467718
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C23H31N5O3/c1-2-31-23(30)26-14-12-25(13-15-26)21-8-4-10-27(18-21)22(29)20-7-3-6-19(16-20)17-28-11-5-9-24-28/h3,5-7,9,11,16,21H,2,4,8,10,12-15,17-18H2,1H3
• InChIKey: BEULHDFSNGRGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[3-(1H-pyrazol-1-ylmethyl)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): 0.84598607
• LogD (pH = 7.4): 1.8968843
• Log P: 1.9578935
• 摩尔折射率: 130.3696 cm^3
• 极化性: 45.404778 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.39
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4