N-(3-methyl-1-oxo-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-2-yl)acetamide

• ChemBase编号: 649024
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(NC(=O)C)C(C)C)CC1)Cc1ccncc1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)C(C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)19(24-16(3)27)21(28)25-11-6-18(7-12-25)20-23-10-13-26(20)14-17-4-8-22-9-5-17/h4-5,8-10,13,15,18-19H,6-7,11-12,14H2,1-3H3,(H,24,27)
• InChIKey: YZOXTEUXESAEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-oxo-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-2-yl)acetamide
• IUPAC传统名: N-(3-methyl-1-oxo-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-2-yl)acetamide
• 别名: N-[2-methyl-1-({4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)propyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.728499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15686499
• LogD (pH = 7.4): 0.7395244
• Log P: 0.7728137
• 摩尔折射率: 107.0964 cm^3
• 极化性: 41.390266 Å^3
• 极化表面积: 80.12 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: 0.64
• LOG S: -1.24
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6