N-(2,3-dihydro-1H-inden-5-yl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 685651
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C(=O)(N1CCC(c2ncncc2)CC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncn1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H22N4O/c24-19(22-17-5-4-14-2-1-3-16(14)12-17)23-10-7-15(8-11-23)18-6-9-20-13-21-18/h4-6,9,12-13,15H,1-3,7-8,10-11H2,(H,22,24)
• InChIKey: KNXXFVCXRDFLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-4-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.747144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.809983
• LogD (pH = 7.4): 2.8100097
• Log P: 2.8100102
• 摩尔折射率: 95.3243 cm^3
• 极化性: 35.42202 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.28
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2