1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 502505
• 分子式: C22H25N7O
• 平均质量: 403.4802
• 单一同位素质量: 403.21205846
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2nc[nH]n2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1n[nH]cn1
• InChI: InChI=1S/C22H25N7O/c30-22(23-12-19-24-14-25-28-19)16-8-5-11-29(13-16)21-17-9-4-10-18(17)26-20(27-21)15-6-2-1-3-7-15/h1-3,6-7,14,16H,4-5,8-13H2,(H,23,30)(H,24,25,28)
• InChIKey: FALYCVYKLRIGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.776034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.196997
• LogD (pH = 7.4): 3.5636356
• Log P: 3.5892036
• 摩尔折射率: 127.2645 cm^3
• 极化性: 43.478592 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.52
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5