N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 509424
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(C2CC2)NC(=O)CC2CCN(CC2)CC)n(ccn1)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H28N4O/c1-3-21-9-6-13(7-10-21)12-15(22)19-16(14-4-5-14)17-18-8-11-20(17)2/h8,11,13-14,16H,3-7,9-10,12H2,1-2H3,(H,19,22)
• InChIKey: HCNHKUUYQGJSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.346971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.610206
• LogD (pH = 7.4): -0.5482189
• Log P: 1.1208022
• 摩尔折射率: 87.891 cm^3
• 极化性: 34.117752 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: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6