1-methyl-4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}imidazolidin-2-one

• ChemBase编号: 856963
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-23-13-16(22-19(23)27)18(26)24-9-5-14(6-10-24)17-21-8-11-25(17)12-15-4-2-3-7-20-15/h2-4,7-8,11,14,16H,5-6,9-10,12-13H2,1H3,(H,22,27)
• InChIKey: VNOORBWQAFXAIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.278244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2018895
• LogD (pH = 7.4): -0.47663775
• Log P: -0.44773597
• 摩尔折射率: 99.3311 cm^3
• 极化性: 38.14407 Å^3
• 极化表面积: 83.36 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: -0.44
• LOG S: -1.52
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4