[1-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 830231
• 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(N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c28-17-19-3-1-10-26(16-19)21-5-4-20(15-23-21)22(29)25-12-6-18(7-13-25)8-14-27-11-2-9-24-27/h2,4-5,9,11,15,18-19,28H,1,3,6-8,10,12-14,16-17H2
• InChIKey: NZNCZYMIGBWTPM-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-3-yl]methanol
• IUPAC传统名: [1-(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)piperidin-3-yl]methanol
• 别名: {1-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5543073
• LogD (pH = 7.4): 1.640024
• Log P: 1.6412425
• 摩尔折射率: 125.8789 cm^3
• 极化性: 42.836662 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: 1.22
• LOG S: -5.81
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6