{3-[(2-methylphenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 858239
• 分子式: C27H38N2O
• 平均质量: 406.60342
• 单一同位素质量: 406.29841385
• SMILES: N1(CC(Cc2c(C)cccc2)(CO)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)CCc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C27H38N2O/c1-23-8-5-6-11-25(23)20-27(22-30)15-7-16-29(21-27)26-13-18-28(19-14-26)17-12-24-9-3-2-4-10-24/h2-6,8-11,26,30H,7,12-22H2,1H3
• InChIKey: WOOPSGOJSWMJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}methanol
• 别名: [3-(2-methylbenzyl)-1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.060429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74059474
• LogD (pH = 7.4): 1.7789282
• Log P: 4.6344724
• 摩尔折射率: 127.3304 cm^3
• 极化性: 49.602283 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -3.92
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7