3,4,7-trimethyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 469235
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H26N4O2/c1-12-5-6-13(2)19-18(12)14(3)20(23-19)21(26)25-9-7-16(8-10-25)11-17-22-15(4)27-24-17/h5-6,16,23H,7-11H2,1-4H3
• InChIKey: BJAGDXSTAWIRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1H-indole
• 别名: 3,4,7-trimethyl-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 14.20134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6662865
• LogD (pH = 7.4): 3.666287
• Log P: 3.666287
• 摩尔折射率: 107.0699 cm^3
• 极化性: 40.36595 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3