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

• ChemBase编号: 663569
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCC(Cc2nc(on2)C2CC2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C22H26N4O3/c1-25-18-6-5-17(28-2)12-16(18)13-19(25)22(27)26-9-7-14(8-10-26)11-20-23-21(29-24-20)15-3-4-15/h5-6,12-15H,3-4,7-11H2,1-2H3
• InChIKey: AUOFSMLQONRPQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9215658
• LogD (pH = 7.4): 2.921566
• Log P: 2.921566
• 摩尔折射率: 110.7054 cm^3
• 极化性: 42.312473 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.59
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5