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

• ChemBase编号: 777685
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCNC(=O)C)CC1)Cc1ccncc1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H25N5O2/c1-15(25)21-9-4-18(26)23-11-5-17(6-12-23)19-22-10-13-24(19)14-16-2-7-20-8-3-16/h2-3,7-8,10,13,17H,4-6,9,11-12,14H2,1H3,(H,21,25)
• InChIKey: HJHGQALUHLTXIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.432967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3761117
• LogD (pH = 7.4): -0.47972032
• Log P: -0.44643307
• 摩尔折射率: 98.3063 cm^3
• 极化性: 37.71423 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: -0.8
• LOG S: -1.12
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6