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

• ChemBase编号: 772957
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C23H33N5O2/c1-3-30-23(29)28-14-12-27(13-15-28)21-10-7-11-26(18-21)17-20-16-25(2)24-22(20)19-8-5-4-6-9-19/h4-6,8-9,16,21H,3,7,10-15,17-18H2,1-2H3
• InChIKey: LOLBOWJTTXQDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-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): -0.37412065
• LogD (pH = 7.4): 1.1862179
• Log P: 2.9099004
• 摩尔折射率: 130.1921 cm^3
• 极化性: 47.287018 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: 3.63
• LOG S: -3.42
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4