{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 314267
• 分子式: C25H32FN5O
• 平均质量: 437.5528832
• 单一同位素质量: 437.25908889
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1c[nH]nc1c1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C25H32FN5O/c1-32-14-13-30-11-7-21(8-12-30)18-31(17-20-5-9-27-10-6-20)19-23-16-28-29-25(23)22-3-2-4-24(26)15-22/h2-6,9-10,15-16,21H,7-8,11-14,17-19H2,1H3,(H,28,29)
• InChIKey: SAZWEHHFGOAALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.41681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1472192
• LogD (pH = 7.4): -0.056127507
• Log P: 3.3418362
• 摩尔折射率: 127.037 cm^3
• 极化性: 49.705322 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.24
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9