[1-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)piperidin-2-yl]methanol

• ChemBase编号: 365239
• 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(N2C(CO)CCCC2)cc1
• Canonical SMILES: OCC1CCCCN1c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c28-17-20-4-1-2-12-27(20)21-6-5-19(16-23-21)22(29)25-13-7-18(8-14-25)9-15-26-11-3-10-24-26/h3,5-6,10-11,16,18,20,28H,1-2,4,7-9,12-15,17H2
• InChIKey: WTZXHQIMMGJPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)piperidin-2-yl]methanol
• IUPAC传统名: [1-(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)piperidin-2-yl]methanol
• 别名: {1-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]-2-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.096833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9632885
• LogD (pH = 7.4): 2.0399792
• Log P: 2.0410566
• 摩尔折射率: 125.5399 cm^3
• 极化性: 42.83649 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 1.86
• LOG S: -5.66
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6