1-methyl-6-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 607025
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(noc1C1CN(C(=O)c2cc3n(ccc3cc2)C)CCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C22H21N5O2/c1-26-11-8-15-6-7-16(12-19(15)26)22(28)27-10-3-5-18(14-27)21-24-20(25-29-21)17-4-2-9-23-13-17/h2,4,6-9,11-13,18H,3,5,10,14H2,1H3
• InChIKey: HNQBKCGBFMRMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 1-methyl-6-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}indole
• 别名: 1-methyl-6-({3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0850456
• LogD (pH = 7.4): 3.0907557
• Log P: 3.0908291
• 摩尔折射率: 120.8662 cm^3
• 极化性: 42.69198 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.97
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3