N-(4-oxo-4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butyl)acetamide

• ChemBase编号: 564063
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCCNC(=O)C)CC1)Cc1ccncc1
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H27N5O2/c1-16(26)22-8-2-3-19(27)24-12-6-18(7-13-24)20-23-11-14-25(20)15-17-4-9-21-10-5-17/h4-5,9-11,14,18H,2-3,6-8,12-13,15H2,1H3,(H,22,26)
• InChIKey: WUQKPMCIVJARSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-oxo-4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butyl)acetamide
• IUPAC传统名: N-(4-oxo-4-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butyl)acetamide
• 别名: N-(4-oxo-4-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}butyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.680532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0874506
• LogD (pH = 7.4): -0.19105911
• Log P: -0.15777186
• 摩尔折射率: 103.0613 cm^3
• 极化性: 39.551884 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -1.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7