(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol

• ChemBase编号: 459067
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C26H28N4O2/c1-32-24-7-6-19-13-21(5-4-20(19)14-24)25-23(16-28-29-25)17-30-11-8-18(9-12-30)26(31)22-3-2-10-27-15-22/h2-7,10,13-16,18,26,31H,8-9,11-12,17H2,1H3,(H,28,29)
• InChIKey: ULBMCOAEIWRHQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.858788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4006929
• LogD (pH = 7.4): 2.1521473
• Log P: 3.4289358
• 摩尔折射率: 126.6339 cm^3
• 极化性: 51.178352 Å^3
• 极化表面积: 74.27 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: 2.84
• LOG S: -4.05
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 5