{1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol

• ChemBase编号: 329886
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: N1(Cc2cc(cc(c2)OC)OC)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C23H31NO4/c1-26-21-14-19(15-22(16-21)27-2)17-24-11-8-23(18-25,9-12-24)10-13-28-20-6-4-3-5-7-20/h3-7,14-16,25H,8-13,17-18H2,1-2H3
• InChIKey: GBLNZJGRKQRIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• 别名: [1-(3,5-dimethoxybenzyl)-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42622262
• LogD (pH = 7.4): 2.1999357
• Log P: 3.098003
• 摩尔折射率: 111.2571 cm^3
• 极化性: 43.62423 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7