N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 505330
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C26H31FN4O2/c1-30(26(32)24-17-28-29-25(24)21-4-3-5-23(16-21)33-2)18-20-11-14-31(15-12-20)13-10-19-6-8-22(27)9-7-19/h3-9,16-17,20H,10-15,18H2,1-2H3,(H,28,29)
• InChIKey: FYCGRBGSEDUSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.65083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92157286
• LogD (pH = 7.4): 2.5394685
• Log P: 3.9688253
• 摩尔折射率: 129.6977 cm^3
• 极化性: 49.98038 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.11
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7