3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 707935
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H33FN4O/c1-2-3-4-22-25-16-21(27-22)17-28-13-11-18(12-14-28)7-10-23(29)26-15-19-5-8-20(24)9-6-19/h5-6,8-9,16,18H,2-4,7,10-15,17H2,1H3,(H,25,27)(H,26,29)
• InChIKey: VSJUAFBJEKRLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-piperidinyl}-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.27648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2801082
• LogD (pH = 7.4): 2.933158
• Log P: 3.5805717
• 摩尔折射率: 114.4088 cm^3
• 极化性: 44.09186 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.77
• LOG S: -5.12
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8