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

• ChemBase编号: 774337
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nccc1)Cc1cc(CN2CCC(C(c3ncccc3)O)CC2)ccc1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H26N4O/c27-22(21-7-1-2-10-23-21)20-8-13-25(14-9-20)16-18-5-3-6-19(15-18)17-26-12-4-11-24-26/h1-7,10-12,15,20,22,27H,8-9,13-14,16-17H2
• InChIKey: FHCKCHRYMZASEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC传统名: (1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: {1-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2834186
• LogD (pH = 7.4): 1.4913951
• Log P: 2.645865
• 摩尔折射率: 118.3378 cm^3
• 极化性: 41.496593 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -0.66
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6