4-({1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)morpholine

• ChemBase编号: 341336
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CC(CN2CCOCC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H27FN4O3/c22-18-5-1-2-6-20(18)29-15-17-12-19(24-23-17)21(27)26-7-3-4-16(14-26)13-25-8-10-28-11-9-25/h1-2,5-6,12,16H,3-4,7-11,13-15H2,(H,23,24)
• InChIKey: ZTDMFRPGPQMISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)morpholine
• 别名: 4-{[1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-piperidinyl]methyl}morpholine

理论计算性质

JChem

• Acid pKa: 10.084535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05805259
• LogD (pH = 7.4): 1.6253642
• Log P: 1.9012406
• 摩尔折射率: 108.6597 cm^3
• 极化性: 40.9754 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.4
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6