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

• ChemBase编号: 549820
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: N1(CC(Cc2cc(OC)ccc2)(CO)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)(CO)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29NO3/c1-25-20-9-7-18(8-10-20)15-23-12-4-11-22(16-23,17-24)14-19-5-3-6-21(13-19)26-2/h3,5-10,13,24H,4,11-12,14-17H2,1-2H3
• InChIKey: JBJFBHVSZNDSCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45722562
• LogD (pH = 7.4): 2.1592846
• Log P: 3.4902413
• 摩尔折射率: 105.0095 cm^3
• 极化性: 41.03713 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -2.66
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5