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

• ChemBase编号: 656524
• 分子式: C28H31NO3
• 平均质量: 429.55064
• 单一同位素质量: 429.23039386
• SMILES: C(=O)(c1c(c2cc(ccc2)C)cccc1)N1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCN(CC1)C(=O)c1ccccc1c1cccc(c1)C
• InChI: InChI=1S/C28H31NO3/c1-21-7-5-9-23(17-21)25-11-3-4-12-26(25)27(31)29-15-13-28(20-30,14-16-29)19-22-8-6-10-24(18-22)32-2/h3-12,17-18,30H,13-16,19-20H2,1-2H3
• InChIKey: QZHZOHJBKWJSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-[2-(3-methylphenyl)benzoyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-[2-(3-methylphenyl)benzoyl]piperidin-4-yl}methanol
• 别名: {4-(3-methoxybenzyl)-1-[(3'-methyl-2-biphenylyl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0092473
• LogD (pH = 7.4): 5.009248
• Log P: 5.009248
• 摩尔折射率: 129.2068 cm^3
• 极化性: 50.73724 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.57
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5