N-cyclopropyl-3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 493957
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n1c([nH]cc1)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H24N4O/c20-15(18-13-4-5-13)6-3-12-2-1-9-19(10-12)11-14-16-7-8-17-14/h7-8,12-13H,1-6,9-11H2,(H,16,17)(H,18,20)
• InChIKey: UQERHELMGRVDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.618053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0683028
• LogD (pH = 7.4): 0.30621955
• Log P: 0.5358715
• 摩尔折射率: 78.2936 cm^3
• 极化性: 30.517462 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 0.1
• LOG S: -1.98
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6