ethyl 4-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 548735
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: n1c(sc2c1CCCC2)C(NC1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H27N3O2S/c1-3-22-17(21)20-10-8-13(9-11-20)18-12(2)16-19-14-6-4-5-7-15(14)23-16/h12-13,18H,3-11H2,1-2H3
• InChIKey: REZUNHQXKCHARP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15291065
• LogD (pH = 7.4): 1.5628027
• Log P: 2.5207272
• 摩尔折射率: 91.4263 cm^3
• 极化性: 35.711872 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.85
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5