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

• ChemBase编号: 448784
• 分子式: C22H29NO2
• 平均质量: 339.47116
• 单一同位素质量: 339.21982917
• SMILES: N1(CC(Cc2c(C)cccc2)(CO)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)OC)Cc1ccccc1C
• InChI: InChI=1S/C22H29NO2/c1-18-7-3-4-9-20(18)14-22(17-24)11-6-12-23(16-22)15-19-8-5-10-21(13-19)25-2/h3-5,7-10,13,24H,6,11-12,14-17H2,1-2H3
• InChIKey: JNFVETBZQSKZGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0970002
• LogD (pH = 7.4): 2.7844217
• Log P: 4.161334
• 摩尔折射率: 103.5875 cm^3
• 极化性: 40.305805 Å^3
• 极化表面积: 32.7 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: 4.01
• LOG S: -2.48
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5