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

• ChemBase编号: 551790
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: n1nc(sc1CCNC(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C13H21N5O2S/c1-9-16-17-12(21-9)4-5-15-13(20)10-3-2-6-18(7-10)8-11(14)19/h10H,2-8H2,1H3,(H2,14,19)(H,15,20)
• InChIKey: LNUNMKVUMJENHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.972328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.657086
• LogD (pH = 7.4): -1.9791322
• Log P: -1.5602752
• 摩尔折射率: 81.2526 cm^3
• 极化性: 30.727486 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: -1.43
• LOG S: -1.56
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6