N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 501808
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NC1CCN(C(=O)N2CCOCC2)CC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NC1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H31N5O3/c1-14(2)17-20-6-9-24(17)15(3)18(25)21-16-4-7-22(8-5-16)19(26)23-10-12-27-13-11-23/h6,9,14-16H,4-5,7-8,10-13H2,1-3H3,(H,21,25)
• InChIKey: MBSOLOSDYPMTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[1-(4-morpholinylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.253466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8931742
• LogD (pH = 7.4): -0.07509881
• Log P: 0.057526328
• 摩尔折射率: 102.1159 cm^3
• 极化性: 39.36271 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.17
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4