methyl N-(1-oxo-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-2-yl)carbamate

• ChemBase编号: 461610
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(NC(=O)OC)C)CC1)Cc1ncccc1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C19H25N5O3/c1-14(22-19(26)27-2)18(25)23-10-6-15(7-11-23)17-21-9-12-24(17)13-16-5-3-4-8-20-16/h3-5,8-9,12,14-15H,6-7,10-11,13H2,1-2H3,(H,22,26)
• InChIKey: CPGYJTAWKPJRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-oxo-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-2-yl)carbamate
• IUPAC传统名: methyl N-(1-oxo-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-2-yl)carbamate
• 别名: methyl (1-methyl-2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.322545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16807207
• LogD (pH = 7.4): 0.55717975
• Log P: 0.58608145
• 摩尔折射率: 99.2022 cm^3
• 极化性: 38.432518 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.18
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6