ethyl 4-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 676194
• 分子式: C22H30FN5O2
• 平均质量: 415.5043032
• 单一同位素质量: 415.23835345
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C22H30FN5O2/c1-2-30-22(29)27-13-11-26(12-14-27)20-5-3-9-25(17-20)16-18-15-19(23)6-7-21(18)28-10-4-8-24-28/h4,6-8,10,15,20H,2-3,5,9,11-14,16-17H2,1H3
• InChIKey: NCRSEOPRTDDGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-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): -0.30944002
• LogD (pH = 7.4): 1.4461644
• Log P: 2.677485
• 摩尔折射率: 115.1026 cm^3
• 极化性: 44.497917 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: 4.12
• LOG S: -3.36
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4