3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 613107
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C26H26N4O2/c1-32-24-9-8-18-12-20(7-6-19(18)13-24)25-23(15-28-29-25)17-30-11-3-5-22(16-30)26(31)21-4-2-10-27-14-21/h2,4,6-10,12-15,22H,3,5,11,16-17H2,1H3,(H,28,29)
• InChIKey: QHBOQLCFEIREFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• 别名: (1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 14.446177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2640022
• LogD (pH = 7.4): 3.0402558
• Log P: 3.8492925
• 摩尔折射率: 125.8538 cm^3
• 极化性: 50.612797 Å^3
• 极化表面积: 71.11 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: 4.02
• LOG S: -3.99
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5