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

• ChemBase编号: 833480
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CCC(Cc2ccccc2)(CC1)CO)OC
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1)Cn1cncn1)OC)Cc1ccccc1
• InChI: InChI=1S/C24H30N4O2/c1-30-23-8-7-21(13-22(23)16-28-19-25-18-26-28)15-27-11-9-24(17-29,10-12-27)14-20-5-3-2-4-6-20/h2-8,13,18-19,29H,9-12,14-17H2,1H3
• InChIKey: OLFPIPOKUTXSPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.011681141
• LogD (pH = 7.4): 1.7148414
• Log P: 2.9578187
• 摩尔折射率: 131.3904 cm^3
• 极化性: 45.79155 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.53
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7