5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 671165
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c[nH]c(=O)cc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c26-18-5-4-16(13-23-18)20(27)24-10-6-15(7-11-24)19-22-9-12-25(19)14-17-3-1-2-8-21-17/h1-5,8-9,12-13,15H,6-7,10-11,14H2,(H,23,26)
• InChIKey: IXHRWBSHHSBFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5755869
• LogD (pH = 7.4): 0.1494196
• Log P: 0.17857082
• 摩尔折射率: 101.682 cm^3
• 极化性: 38.342983 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.05
• LOG S: -0.96
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4