[3-(3-phenylpropyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 494995
• 分子式: C25H35NO4
• 平均质量: 413.5497
• 单一同位素质量: 413.25660861
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C25H35NO4/c1-28-22-16-24(30-3)23(29-2)15-21(22)17-26-14-8-13-25(18-26,19-27)12-7-11-20-9-5-4-6-10-20/h4-6,9-10,15-16,27H,7-8,11-14,17-19H2,1-3H3
• InChIKey: AACZDJSOINNBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-phenylpropyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-phenylpropyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol
• 别名: [3-(3-phenylpropyl)-1-(2,4,5-trimethoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.071244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.830515
• LogD (pH = 7.4): 3.5840955
• Log P: 4.2217073
• 摩尔折射率: 120.6747 cm^3
• 极化性: 47.23333 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -3.71
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7