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

• ChemBase编号: 844735
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)OCC)CCN(C2CN(CCCn3nccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C18H31N5O2/c1-2-25-18(24)22-14-12-21(13-15-22)17-6-3-8-20(16-17)9-5-11-23-10-4-7-19-23/h4,7,10,17H,2-3,5-6,8-9,11-16H2,1H3
• InChIKey: NFAQJJUUGBPIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[3-(1H-pyrazol-1-yl)propyl]-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): -2.4154892
• LogD (pH = 7.4): -1.1587917
• Log P: 1.0140322
• 摩尔折射率: 109.7697 cm^3
• 极化性: 38.18301 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.2
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5