(1S,3R)-3-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclohexan-1-amine

• ChemBase编号: 349114
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]2C[C@@H](N)CCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O/c22-17-5-1-3-15(11-17)19-13-24-25-20(19)14-7-9-26(10-8-14)21(27)16-4-2-6-18(23)12-16/h1,3,5,11,13-14,16,18H,2,4,6-10,12,23H2,(H,24,25)/t16-,18+/m1/s1
• InChIKey: KJWUNJGTCIFYGK-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclohexan-1-amine
• IUPAC传统名: (1S,3R)-3-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}cyclohexan-1-amine
• 别名: (1S*,3R*)-3-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)cyclohexanamine

理论计算性质

JChem

• Acid pKa: 13.982704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.780278
• LogD (pH = 7.4): -0.3763567
• Log P: 2.2443135
• 摩尔折射率: 104.5686 cm^3
• 极化性: 41.108593 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3