1-[(3R,4R)-4-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]oxolan-3-yl]piperidine

• ChemBase编号: 349848
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c2n([C@@H]3[C@@H](N4CCCCC4)COC3)ccn2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)c1nccn1[C@H]1COC[C@@H]1N1CCCCC1)(C)C
• InChI: InChI=1S/C19H29N5O/c1-19(2,3)17-11-14(21-22-17)18-20-7-10-24(18)16-13-25-12-15(16)23-8-5-4-6-9-23/h7,10-11,15-16H,4-6,8-9,12-13H2,1-3H3,(H,21,22)/t15-,16-/m0/s1
• InChIKey: KCEXHLUOTTUAIG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]oxolan-3-yl]piperidine
• IUPAC传统名: 1-[(3R,4R)-4-[2-(5-tert-butyl-1H-pyrazol-3-yl)imidazol-1-yl]oxolan-3-yl]piperidine
• 别名: 1-{(3R*,4R*)-4-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]tetrahydrofuran-3-yl}piperidine

理论计算性质

JChem

• Acid pKa: 13.499181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0112314345
• LogD (pH = 7.4): 1.7556487
• Log P: 3.0283582
• 摩尔折射率: 109.4459 cm^3
• 极化性: 38.767387 Å^3
• 极化表面积: 58.97 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: 2.9
• LOG S: -3.17
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4