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

• ChemBase编号: 463006
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC1)C(COC)C
• Canonical SMILES: COCC(N1CCC(CC1)(Cc1cccc(c1)OC)C(=O)OCC)C
• InChI: InChI=1S/C20H31NO4/c1-5-25-19(22)20(14-17-7-6-8-18(13-17)24-4)9-11-21(12-10-20)16(2)15-23-3/h6-8,13,16H,5,9-12,14-15H2,1-4H3
• InChIKey: WPICWLDLGSDIJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23309007
• LogD (pH = 7.4): 1.9835281
• Log P: 3.1122973
• 摩尔折射率: 99.0102 cm^3
• 极化性: 39.03873 Å^3
• 极化表面积: 48.0 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: 0
• Log P: 3.0
• LOG S: -2.06
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5