{4-benzyl-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 839539
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1[nH]c2c(c1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O/c1-18-20-9-5-6-10-21(20)24-22(18)16-25-13-11-23(17-26,12-14-25)15-19-7-3-2-4-8-19/h2-10,24,26H,11-17H2,1H3
• InChIKey: OHFOOAUSUJZTHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.085805
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0230138
• LogD (pH = 7.4): 2.6518316
• Log P: 4.181861
• 摩尔折射率: 108.2423 cm^3
• 极化性: 43.064034 Å^3
• 极化表面积: 39.26 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: 2
• 质子供体: 2
• Log P: 4.08
• LOG S: -3.91
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5