2-(3-methoxypiperidin-1-yl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 702849
• 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(OC)CCC2)cc1
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-29-20-4-2-11-26(17-20)21-6-5-19(16-23-21)22(28)25-13-7-18(8-14-25)9-15-27-12-3-10-24-27/h3,5-6,10,12,16,18,20H,2,4,7-9,11,13-15,17H2,1H3
• InChIKey: XXZZEWLZSHSHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypiperidin-1-yl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-(3-methoxypiperidin-1-yl)-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-(3-methoxy-1-piperidinyl)-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1566014
• LogD (pH = 7.4): 2.2384567
• Log P: 2.2396145
• 摩尔折射率: 125.6901 cm^3
• 极化性: 42.908207 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.85
• LOG S: -5.23
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5