ethyl 4-{[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 524496
• 分子式: C12H21N5O2S
• 平均质量: 299.39244
• 单一同位素质量: 299.14159594
• SMILES: s1c(nnc1CCNC1CCN(C(=O)OCC)CC1)N
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCc1nnc(s1)N
• InChI: InChI=1S/C12H21N5O2S/c1-2-19-12(18)17-7-4-9(5-8-17)14-6-3-10-15-16-11(13)20-10/h9,14H,2-8H2,1H3,(H2,13,16)
• InChIKey: KECDRFFHBHEZCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.976208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.480882
• LogD (pH = 7.4): -2.4422991
• Log P: -0.29805648
• 摩尔折射率: 78.9318 cm^3
• 极化性: 29.504047 Å^3
• 极化表面积: 93.37 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: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -1.4
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6