1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 818356
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCC(Cc3nc(no3)C)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C19H24N4O3/c1-12-20-17(26-22-12)10-13-6-8-23(9-7-13)19(24)15-11-14-4-3-5-16(14)21-18(15)25-2/h11,13H,3-10H2,1-2H3
• InChIKey: HNHUAFDEDFFNHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 2-methoxy-3-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}carbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.247099
• LogD (pH = 7.4): 2.2476275
• Log P: 2.2476342
• 摩尔折射率: 98.0595 cm^3
• 极化性: 36.19523 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4