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

• ChemBase编号: 704268
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)c2c(nc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)17-22-18(27-23-17)14-7-5-9-24(11-14)20(25)15-10-13-6-4-8-16(13)21-19(15)26-3/h10,12,14H,4-9,11H2,1-3H3
• InChIKey: OLGYGSPEEMGTIX-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}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidine
• 别名: 3-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}-2-methoxy-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): 3.3871622
• LogD (pH = 7.4): 3.38769
• Log P: 3.3876967
• 摩尔折射率: 102.5318 cm^3
• 极化性: 38.101997 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: 2.32
• LOG S: -3.88
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4