1-(carbamoylmethyl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 458561
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: n1nc(sc1CNC(=O)C1CCN(CC(=O)N)CC1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C13H21N5O2S/c1-2-11-16-17-12(21-11)7-15-13(20)9-3-5-18(6-4-9)8-10(14)19/h9H,2-8H2,1H3,(H2,14,19)(H,15,20)
• InChIKey: UMUAJXGZCOQTCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.09754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0885673
• LogD (pH = 7.4): -1.524145
• Log P: -1.2526596
• 摩尔折射率: 81.3341 cm^3
• 极化性: 30.727985 Å^3
• 极化表面积: 101.21 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: -1.28
• LOG S: -1.69
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6