4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine

• ChemBase编号: 446737
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1CCC(n2nnc(c2)CCCC)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C22H34N4O/c1-5-6-7-18-15-26(24-23-18)19-9-12-25(13-10-19)20(27)22-11-8-17(14-22)21(3,4)16(22)2/h15,17,19H,2,5-14H2,1,3-4H3/t17-,22-/m0/s1
• InChIKey: CZJCUJAKOYJBCF-JTSKRJEESA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine
• IUPAC传统名: 4-(4-butyl-1,2,3-triazol-1-yl)-1-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine
• 别名: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-{[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]carbonyl}piperi

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5696414
• LogD (pH = 7.4): 3.5696542
• Log P: 3.5696545
• 摩尔折射率: 118.6595 cm^3
• 极化性: 41.79326 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5