3,5-dimethoxy-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 646332
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(onc1C)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C19H26N4O4/c1-13-21-18(27-22-13)12-23-6-4-5-14(11-23)10-20-19(24)15-7-16(25-2)9-17(8-15)26-3/h7-9,14H,4-6,10-12H2,1-3H3,(H,20,24)
• InChIKey: HOHYSBZLLYDPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3,5-dimethoxy-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 3,5-dimethoxy-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide

理论计算性质

Provided by Chembridge

• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 102.3099 cm^3
• 极化性: 38.399807 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.219594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.079987146
• LogD (pH = 7.4): 1.2093573
• Log P: 1.3267196