N-cyclopropyl-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 824264
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C18H24N4O3/c1-25-17-13(9-11-3-2-4-14(11)21-17)18(24)22-8-7-19-10-15(22)16(23)20-12-5-6-12/h9,12,15,19H,2-8,10H2,1H3,(H,20,23)
• InChIKey: UFTBGVIIPDBOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.836633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1641191
• LogD (pH = 7.4): 0.24190308
• Log P: 0.40826282
• 摩尔折射率: 92.5224 cm^3
• 极化性: 35.480988 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.09
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4