4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 701465
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H20N6O2/c25-17(15-10-21-18(26)22-15)24-8-1-2-14(12-24)16-20-7-9-23(16)11-13-3-5-19-6-4-13/h3-7,9-10,14H,1-2,8,11-12H2,(H2,21,22,26)
• InChIKey: UUNFGKBWDQSFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,3-dihydroimidazol-2-one
• 别名: 4-({3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.124049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8549112
• LogD (pH = 7.4): 0.021643158
• Log P: 0.060841937
• 摩尔折射率: 95.6556 cm^3
• 极化性: 36.06099 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 0.48
• LOG S: -0.88
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4