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

• ChemBase编号: 488267
• 分子式: C18H30ClN5O2
• 平均质量: 383.9161
• 单一同位素质量: 383.20880291
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H30ClN5O2/c1-4-26-18(25)24-10-8-23(9-11-24)15-6-5-7-22(12-15)13-16-14(2)20-21(3)17(16)19/h15H,4-13H2,1-3H3
• InChIKey: HHRHQFZAXZBWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(5-chloro-1,3-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): -1.0837555
• LogD (pH = 7.4): 0.68193287
• Log P: 1.3272502
• 摩尔折射率: 114.8253 cm^3
• 极化性: 40.033436 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: 2.98
• LOG S: -2.84
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3