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

• ChemBase编号: 448625
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CCC(CC1)(CO)CCCc1ccccc1)OC
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc(c(c1)Cn1cncn1)OC
• InChI: InChI=1S/C26H34N4O2/c1-32-25-10-9-23(16-24(25)18-30-21-27-20-28-30)17-29-14-12-26(19-31,13-15-29)11-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-10,16,20-21,31H,5,8,11-15,17-19H2,1H3
• InChIKey: GZLUQNQEKDNYRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8966673
• LogD (pH = 7.4): 2.6292398
• Log P: 3.846956
• 摩尔折射率: 140.5924 cm^3
• 极化性: 49.4788 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.58
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9