{1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol

• ChemBase编号: 404888
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)C)CC1CCCCO1
• InChI: InChI=1S/C23H34N2O2/c1-17-6-7-21-20(13-17)18(2)22(24-21)15-25-10-8-23(16-26,9-11-25)14-19-5-3-4-12-27-19/h6-7,13,19,24,26H,3-5,8-12,14-16H2,1-2H3
• InChIKey: UALDBRJEZANGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol
• 别名: [1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.095817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61704886
• LogD (pH = 7.4): 2.3061197
• Log P: 3.6780593
• 摩尔折射率: 111.6806 cm^3
• 极化性: 44.41372 Å^3
• 极化表面积: 48.49 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.22
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5