1-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}naphthalen-2-ol

• ChemBase编号: 534664
• 分子式: C25H29NO3
• 平均质量: 391.50266
• 单一同位素质量: 391.21474379
• SMILES: c1(c2c(ccc1O)cccc2)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c(O)ccc2c1cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H29NO3/c1-29-21-9-6-19(7-10-21)16-25(18-27)12-14-26(15-13-25)17-23-22-5-3-2-4-20(22)8-11-24(23)28/h2-11,27-28H,12-18H2,1H3
• InChIKey: YWPGXJPODSVTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}naphthalen-2-ol
• IUPAC传统名: 1-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}naphthalen-2-ol
• 别名: 1-{[4-(hydroxymethyl)-4-(4-methoxybenzyl)-1-piperidinyl]methyl}-2-naphthol

理论计算性质

Provided by Chembridge

• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -3.59

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.8465114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8916907
• LogD (pH = 7.4): 2.2640343
• Log P: 2.7991486
• 摩尔折射率: 117.1314 cm^3
• 极化性: 46.670177 Å^3
• 极化表面积: 52.93 Å^2