ethyl 1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 710654
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C1(C(=O)OCC)(CN(Cc2c(c(OC)ccc2)O)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc(c1O)OC)CCc1ccccc1
• InChI: InChI=1S/C24H31NO4/c1-3-29-23(27)24(15-13-19-9-5-4-6-10-19)14-8-16-25(18-24)17-20-11-7-12-21(28-2)22(20)26/h4-7,9-12,26H,3,8,13-18H2,1-2H3
• InChIKey: ALTRZTFWFRCUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(2-hydroxy-3-methoxybenzyl)-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 极化性: 44.863323 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 8.448556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4645051
• LogD (pH = 7.4): 2.9078677
• Log P: 3.851523
• 摩尔折射率: 114.5884 cm^3

Provided by Chembridge

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -4.18