ethyl 4-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 415516
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N3CCN(C(=O)OCC)CC3)CCC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H35N5O2/c1-4-31-24(30)28-13-11-27(12-14-28)23-9-6-10-26(18-23)17-21-7-5-8-22(16-21)29-20(3)15-19(2)25-29/h5,7-8,15-16,23H,4,6,9-14,17-18H2,1-3H3
• InChIKey: XWJCSOSIORSQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-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): -0.4234854
• LogD (pH = 7.4): 1.1286099
• Log P: 2.8657146
• 摩尔折射率: 124.6274 cm^3
• 极化性: 48.36551 Å^3
• 极化表面积: 53.84 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: 4.31
• LOG S: -4.57
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4