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

• ChemBase编号: 322786
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1c(c[nH]c1CCCC)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H32N4O/c1-2-3-6-18-20-12-17(21-18)14-23-11-4-5-15(13-23)7-10-19(24)22-16-8-9-16/h12,15-16H,2-11,13-14H2,1H3,(H,20,21)(H,22,24)
• InChIKey: DYSHGAJSSKLYJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.284679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14951922
• LogD (pH = 7.4): 1.7595632
• Log P: 2.2569149
• 摩尔折射率: 96.714 cm^3
• 极化性: 37.803562 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.73
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7