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

• ChemBase编号: 774369
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1CCC(n2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C19H28N4O2/c1-13-18(2,3)14-4-7-19(13,10-14)17(25)22-8-5-16(6-9-22)23-11-15(12-24)20-21-23/h11,14,16,24H,1,4-10,12H2,2-3H3/t14-,19-/m0/s1
• InChIKey: SGVUKVYMMKYMBG-LIRRHRJNSA-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}-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}-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)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.902027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1627238
• LogD (pH = 7.4): 1.162733
• Log P: 1.1627332
• 摩尔折射率: 106.5328 cm^3
• 极化性: 36.97456 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.15
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3