ethyl 4-[(4-chlorophenyl)methyl]-1-(thiolan-3-yl)piperidine-4-carboxylate

• ChemBase编号: 614829
• 分子式: C19H26ClNO2S
• 平均质量: 367.93324
• 单一同位素质量: 367.13727776
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(CC1)C1CCSC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CSCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClNO2S/c1-2-23-18(22)19(13-15-3-5-16(20)6-4-15)8-10-21(11-9-19)17-7-12-24-14-17/h3-6,17H,2,7-14H2,1H3
• InChIKey: ZWHASPPUEWKRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(thiolan-3-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(thiolan-3-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-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): 1.1104652
• LogD (pH = 7.4): 2.8135111
• Log P: 4.1412067
• 摩尔折射率: 101.6312 cm^3
• 极化性: 40.024296 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.86
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4