1-(3-{[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 695864
• 分子式: C23H29NO2
• 平均质量: 351.48186
• 单一同位素质量: 351.21982917
• SMILES: N1(CC(Cc2c(C)cccc2)(CO)CCC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)C(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C23H29NO2/c1-18-7-3-4-9-22(18)14-23(17-25)11-6-12-24(16-23)15-20-8-5-10-21(13-20)19(2)26/h3-5,7-10,13,25H,6,11-12,14-17H2,1-2H3
• InChIKey: BVXRSNLLHGLIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(hydroxymethyl)-3-(2-methylbenzyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.019038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4521544
• LogD (pH = 7.4): 3.2108233
• Log P: 3.8766527
• 摩尔折射率: 107.5271 cm^3
• 极化性: 41.520718 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -2.77
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6