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

• ChemBase编号: 501940
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: N1(C(Cc2c(OC)cccc2)C)CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCN(CC1)C(Cc1ccccc1OC)C
• InChI: InChI=1S/C24H33NO3/c1-19(15-21-8-4-5-10-23(21)28-3)25-13-11-24(18-26,12-14-25)17-20-7-6-9-22(16-20)27-2/h4-10,16,19,26H,11-15,17-18H2,1-3H3
• InChIKey: WCURWLULWDFTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-[1-(2-methoxyphenyl)propan-2-yl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-[1-(2-methoxyphenyl)propan-2-yl]piperidin-4-yl}methanol
• 别名: {4-(3-methoxybenzyl)-1-[2-(2-methoxyphenyl)-1-methylethyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0949545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7368196
• LogD (pH = 7.4): 2.2048402
• Log P: 4.0395703
• 摩尔折射率: 114.3373 cm^3
• 极化性: 44.651558 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.4
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6