phenyl({1-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl})methanol

• ChemBase编号: 522074
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(nc2)cccc3)CC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)C1CCN(CC1)Cc1cnc2c(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H25N5O/c30-24(19-6-2-1-3-7-19)23-17-29(27-26-23)21-10-12-28(13-11-21)16-18-14-20-8-4-5-9-22(20)25-15-18/h1-9,14-15,17,21,24,30H,10-13,16H2
• InChIKey: YHYGVFVFKMKJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl({1-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl})methanol
• IUPAC传统名: phenyl({1-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl})methanol
• 别名: phenyl{1-[1-(3-quinolinylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.826916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36014742
• LogD (pH = 7.4): 2.1216476
• Log P: 3.1797154
• 摩尔折射率: 127.955 cm^3
• 极化性: 46.307507 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.4
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5