[1-({1-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 416393
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1CCC(Cn2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-19(2,3)16-4-7-20(14,10-16)18(26)23-8-5-15(6-9-23)11-24-12-17(13-25)21-22-24/h12,15-16,25H,1,4-11,13H2,2-3H3/t16-,20-/m0/s1
• InChIKey: HHTWFZZLDFZYCN-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6233244
• LogD (pH = 7.4): 1.6233337
• Log P: 1.6233339
• 摩尔折射率: 111.3508 cm^3
• 极化性: 38.733852 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.77
• LOG S: -2.47
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4