ethyl 4-benzyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 621020
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: n1c(sc2c1CCCC2)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2c(s1)CCCC2)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2S/c1-2-27-22(26)23(16-18-8-4-3-5-9-18)12-14-25(15-13-23)17-21-24-19-10-6-7-11-20(19)28-21/h3-5,8-9H,2,6-7,10-17H2,1H3
• InChIKey: KVNFLDOGYRJOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0913677
• LogD (pH = 7.4): 4.593981
• Log P: 4.815411
• 摩尔折射率: 113.2292 cm^3
• 极化性: 44.14572 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5