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

• ChemBase编号: 717946
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cn(c2c1cccc2)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H30N2O2/c1-25-16-20(22-5-3-4-6-23(22)25)17-26-13-11-24(18-27,12-14-26)15-19-7-9-21(28-2)10-8-19/h3-10,16,27H,11-15,17-18H2,1-2H3
• InChIKey: OLFNIGPENJQPPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4435557
• LogD (pH = 7.4): 1.769487
• Log P: 3.814443
• 摩尔折射率: 114.6835 cm^3
• 极化性: 45.533825 Å^3
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.92
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 5