2-methoxy-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 759777
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)NC2CCN(C(=O)N3CCCC3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-27-19-16(13-14-5-4-6-17(14)22-19)18(25)21-15-7-11-24(12-8-15)20(26)23-9-2-3-10-23/h13,15H,2-12H2,1H3,(H,21,25)
• InChIKey: BPOZOOYEDQBKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[1-(1-pyrrolidinylcarbonyl)-4-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.544024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9210371
• LogD (pH = 7.4): 0.9215749
• Log P: 0.92158204
• 摩尔折射率: 102.8437 cm^3
• 极化性: 38.770596 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.07
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3