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

• ChemBase编号: 574188
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: N1(Cc2cc(c(cc2)OC)C)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H31NO3/c1-19-16-20(8-9-22(19)26-2)17-24-13-10-23(18-25,11-14-24)12-15-27-21-6-4-3-5-7-21/h3-9,16,25H,10-15,17-18H2,1-2H3
• InChIKey: KBDLPLZVGYYSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• 别名: [1-(4-methoxy-3-methylbenzyl)-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7488307
• LogD (pH = 7.4): 2.4563003
• Log P: 3.7690957
• 摩尔折射率: 109.8351 cm^3
• 极化性: 42.883957 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: 4.0
• LOG S: -3.85
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7