1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 768749
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(noc1C)C1CCN(Cc2c(cc3c(c2)OCCCO3)OC)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C19H25N3O4/c1-13-20-19(21-26-13)14-4-6-22(7-5-14)12-15-10-17-18(11-16(15)23-2)25-9-3-8-24-17/h10-11,14H,3-9,12H2,1-2H3
• InChIKey: PTXVAKSSUKRUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.106883995
• LogD (pH = 7.4): 1.6889812
• Log P: 1.9749433
• 摩尔折射率: 98.3641 cm^3
• 极化性: 37.26016 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.26
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4