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

• ChemBase编号: 725893
• 分子式: C26H37N5O4
• 平均质量: 483.60308
• 单一同位素质量: 483.28455469
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H37N5O4/c1-4-34-26(33)30-14-12-29(13-15-30)17-21-7-9-23(10-8-21)35-19-22-6-5-11-31(18-22)25(32)24-16-20(2)27-28(24)3/h7-10,16,22H,4-6,11-15,17-19H2,1-3H3
• InChIKey: XSQOGKHMOLYIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8255892
• LogD (pH = 7.4): 1.8409702
• Log P: 1.896348
• 摩尔折射率: 146.2418 cm^3
• 极化性: 51.540665 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.65
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6