ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 394714
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc2c(c1)OCCO2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31NO5/c1-3-29-24(27)25(17-19-5-4-6-21(15-19)28-2)9-11-26(12-10-25)18-20-7-8-22-23(16-20)31-14-13-30-22/h4-8,15-16H,3,9-14,17-18H2,1-2H3
• InChIKey: OZMHVWYHDNHRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7179054
• LogD (pH = 7.4): 3.4451916
• Log P: 3.9803035
• 摩尔折射率: 119.1179 cm^3
• 极化性: 46.721317 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.29
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5