3-(4-methoxy-2-methylbenzoyl)-1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidine

• ChemBase编号: 690398
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(oc(n1)CN1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)20-22-21-18(26-20)12-23-9-5-6-15(11-23)19(24)17-8-7-16(25-4)10-14(17)3/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3
• InChIKey: UOCSFNGVFFQWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidine
• IUPAC传统名: 1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-methoxy-2-methylbenzoyl)piperidine
• 别名: {1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}(4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.778126
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7572055
• LogD (pH = 7.4): 2.6367145
• Log P: 2.6748428
• 摩尔折射率: 102.0448 cm^3
• 极化性: 38.504234 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.8
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6