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

• ChemBase编号: 679903
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C18H27NO4/c1-3-23-17(21)18(7-9-19(10-8-18)11-12-20)14-15-5-4-6-16(13-15)22-2/h4-6,13,20H,3,7-12,14H2,1-2H3
• InChIKey: UZEZYEBAYSSXGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53840774
• LogD (pH = 7.4): 1.2349526
• Log P: 2.0525959
• 摩尔折射率: 89.8402 cm^3
• 极化性: 35.2855 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -1.7
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5