2-[2-(1-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 761944
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCN2[C@@H]3C[C@H](C2)CC3)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H29N5O2/c20-17(25)13-24-10-6-21-19(24)15-3-7-22(8-4-15)18(26)5-9-23-12-14-1-2-16(23)11-14/h6,10,14-16H,1-5,7-9,11-13H2,(H2,20,25)/t14-,16+/m1/s1
• InChIKey: SXYRYPAYOPIEEI-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-[2-(1-{3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-4-piperidinyl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.548578
• LogD (pH = 7.4): -2.779869
• Log P: -0.48383817
• 摩尔折射率: 98.9351 cm^3
• 极化性: 38.380272 Å^3
• 极化表面积: 84.46 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.99
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6