ethyl 4-(3-phenylpropyl)-1-(thiolan-3-yl)piperidine-4-carboxylate

• ChemBase编号: 449060
• 分子式: C21H31NO2S
• 平均质量: 361.54134
• 单一同位素质量: 361.20755024
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C1CCSC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C1CSCC1
• InChI: InChI=1S/C21H31NO2S/c1-2-24-20(23)21(11-6-9-18-7-4-3-5-8-18)12-14-22(15-13-21)19-10-16-25-17-19/h3-5,7-8,19H,2,6,9-17H2,1H3
• InChIKey: VINANCUAJXIRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-(thiolan-3-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(3-phenylpropyl)-1-(thiolan-3-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-1-(tetrahydro-3-thienyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3763044
• LogD (pH = 7.4): 3.0706751
• Log P: 4.4262996
• 摩尔折射率: 106.0284 cm^3
• 极化性: 41.780075 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.58
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6