3-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 386270
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C20H32N4O3/c1-16-21-9-13-23(16)12-8-20(26)24-10-6-17(7-11-24)4-5-19(25)22-15-18-3-2-14-27-18/h9,13,17-18H,2-8,10-12,14-15H2,1H3,(H,22,25)
• InChIKey: YPQUWUYVPVIERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.718669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9139447
• LogD (pH = 7.4): -0.14518891
• Log P: 0.09852543
• 摩尔折射率: 103.2814 cm^3
• 极化性: 40.04904 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.73
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8