ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 467636
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: C1(C(=O)OCC)(CCc2ccccc2)CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc2c(c1)OCCO2)CCc1ccccc1
• InChI: InChI=1S/C25H31NO4/c1-2-28-24(27)25(11-10-20-6-4-3-5-7-20)12-14-26(15-13-25)19-21-8-9-22-23(18-21)30-17-16-29-22/h3-9,18H,2,10-17,19H2,1H3
• InChIKey: FOWCHVLUWQUTGX-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-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2941737
• LogD (pH = 7.4): 4.027609
• Log P: 4.5825434
• 摩尔折射率: 117.2557 cm^3
• 极化性: 46.04704 Å^3
• 极化表面积: 48.0 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: 0
• Log P: 4.95
• LOG S: -4.55
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6