4-(1-butyl-1H-imidazol-2-yl)-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 762435
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)NCc2cc(F)ccc2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C20H27FN4O/c1-2-3-10-24-13-9-22-19(24)17-7-11-25(12-8-17)20(26)23-15-16-5-4-6-18(21)14-16/h4-6,9,13-14,17H,2-3,7-8,10-12,15H2,1H3,(H,23,26)
• InChIKey: BCSYHMHIYMJMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-butyl-1H-imidazol-2-yl)-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(1-butylimidazol-2-yl)-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-N-(3-fluorobenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.346718
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3148084
• LogD (pH = 7.4): 2.965582
• Log P: 2.9962413
• 摩尔折射率: 100.6237 cm^3
• 极化性: 38.186954 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6