(1r,4r)-4-[(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]cyclohexan-1-ol

• ChemBase编号: 390663
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N[C@@H]2CC[C@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c28-20-5-3-19(4-6-20)25-21-7-2-18(16-23-21)22(29)26-13-8-17(9-14-26)10-15-27-12-1-11-24-27/h1-2,7,11-12,16-17,19-20,28H,3-6,8-10,13-15H2,(H,23,25)/t19-,20-
• InChIKey: LBFPUSBMVRXMCV-MXVIHJGJSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-[(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]cyclohexan-1-ol
• 别名: trans-4-{[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]amino}cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4779134
• LogD (pH = 7.4): 1.5965506
• Log P: 1.5983117
• 摩尔折射率: 125.8843 cm^3
• 极化性: 42.837204 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -5.72
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6