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

• ChemBase编号: 828191
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: n1c(sc2c1CCCC2)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C24H32N2O3S/c1-2-28-23(27)24(14-17-29-19-8-4-3-5-9-19)12-15-26(16-13-24)18-22-25-20-10-6-7-11-21(20)30-22/h3-5,8-9H,2,6-7,10-18H2,1H3
• InChIKey: PJHPHNKOJAGOGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9620023
• LogD (pH = 7.4): 4.3986125
• Log P: 4.57908
• 摩尔折射率: 119.3228 cm^3
• 极化性: 46.669445 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.84
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7