2-methyl-3-[(4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 773735
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n1c(onc1C(C)C)C1N(C(=O)C2(Oc3c(nccc3)C)CCNCC2)CCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C21H29N5O3/c1-14(2)18-24-19(29-25-18)16-6-5-13-26(16)20(27)21(8-11-22-12-9-21)28-17-7-4-10-23-15(17)3/h4,7,10,14,16,22H,5-6,8-9,11-13H2,1-3H3
• InChIKey: GPFRKVHIXFYHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-({4-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidin-4-yl}oxy)-2-methylpyridine
• 别名: 3-[(4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}piperidin-4-yl)oxy]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0806031
• LogD (pH = 7.4): -0.625936
• Log P: 1.5669634
• 摩尔折射率: 108.52 cm^3
• 极化性: 41.74649 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.73
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5