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

• ChemBase编号: 461507
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(c(n(nc1)C)C)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H31N5O2/c1-4-25-18(24)23-10-8-22(9-11-23)17-6-5-7-21(14-17)13-16-12-19-20(3)15(16)2/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: JZSAXGCWTIQOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(1,5-dimethyl-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): -1.9560518
• LogD (pH = 7.4): -0.22768076
• Log P: 1.076386
• 摩尔折射率: 110.5776 cm^3
• 极化性: 38.101322 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.24
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3