4-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 540729
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1c(noc1C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H25N3O/c1-20-6-4-12(5-7-20)10-16-18-17(21-19-16)11-15-9-13-2-3-14(15)8-13/h2-3,12-15H,4-11H2,1H3/t13-,14+,15+/m1/s1
• InChIKey: SAXXGIJGWSNQIB-ILXRZTDVSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({5-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45267954
• LogD (pH = 7.4): 1.2534442
• Log P: 2.7235062
• 摩尔折射率: 85.6285 cm^3
• 极化性: 31.998663 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.59
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4