2-(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)ethan-1-ol

• ChemBase编号: 456729
• 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(n2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-19(2,3)15-4-8-20(14,12-15)18(26)23-9-5-17(6-10-23)24-13-16(7-11-25)21-22-24/h13,15,17,25H,1,4-12H2,2-3H3/t15-,20-/m0/s1
• InChIKey: XJAGHUMXSGERMY-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: 2-(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)ethan-1-ol
• IUPAC传统名: 2-(1-{1-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-[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]ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3997335
• LogD (pH = 7.4): 1.3997457
• Log P: 1.399746
• 摩尔折射率: 111.2322 cm^3
• 极化性: 38.74025 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: 0.15
• LOG S: -3.25
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4