ethyl 1-[(3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 819642
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(OC)ccc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H31NO4/c1-3-28-23(26)24(14-17-29-21-9-5-4-6-10-21)12-15-25(16-13-24)19-20-8-7-11-22(18-20)27-2/h4-11,18H,3,12-17,19H2,1-2H3
• InChIKey: AOONEWQXINPGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-methoxybenzyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7789632
• LogD (pH = 7.4): 3.5412858
• Log P: 4.2308397
• 摩尔折射率: 114.2541 cm^3
• 极化性: 44.936172 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.58
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7