ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 718911
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H27N3O3S/c1-2-28-22(27)23(12-15-29-19-6-4-3-5-7-19)10-13-26(14-11-23)17-18-8-9-20-21(16-18)25-30-24-20/h3-9,16H,2,10-15,17H2,1H3
• InChIKey: YPJHZPJNHLBLOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5997808
• LogD (pH = 7.4): 4.211254
• Log P: 4.5321403
• 摩尔折射率: 118.2733 cm^3
• 极化性: 46.87884 Å^3
• 极化表面积: 64.55 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: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.8
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7