benzyl 3-({[(1,3,4-thiadiazol-2-yl)carbamoyl]amino}methyl)piperidine-1-carboxylate

• ChemBase编号: 375201
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(scnn1)NC(=O)NCC1CN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1nncs1)NCC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C17H21N5O3S/c23-15(20-16-21-19-12-26-16)18-9-14-7-4-8-22(10-14)17(24)25-11-13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2,(H2,18,20,21,23)
• InChIKey: FHWORDBLXRQSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-({[(1,3,4-thiadiazol-2-yl)carbamoyl]amino}methyl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 3-({[(1,3,4-thiadiazol-2-yl)carbamoyl]amino}methyl)piperidine-1-carboxylate
• 别名: benzyl 3-({[(1,3,4-thiadiazol-2-ylamino)carbonyl]amino}methyl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.250738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6599973
• LogD (pH = 7.4): 1.6594235
• Log P: 1.660005
• 摩尔折射率: 99.9766 cm^3
• 极化性: 37.018436 Å^3
• 极化表面积: 96.45 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: 3.04
• LOG S: -4.53
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6