2-[2-methyl-3-({3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 350579
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1(c(c(c2c1cccc2)CN1CC(c2nc(no2)C(C)C)CCC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CN1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C22H29N5O2/c1-14(2)21-24-22(29-25-21)16-7-6-10-26(11-16)12-18-15(3)27(13-20(23)28)19-9-5-4-8-17(18)19/h4-5,8-9,14,16H,6-7,10-13H2,1-3H3,(H2,23,28)
• InChIKey: BLSKELUJZCPIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-(3-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-2-methylindol-1-yl)acetamide
• 别名: 2-(3-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-2-methyl-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.008503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22416049
• LogD (pH = 7.4): 1.2102678
• Log P: 3.2388144
• 摩尔折射率: 114.1652 cm^3
• 极化性: 44.09253 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 6