N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 443904
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1nc(sc1)N)Cc1ncccc1
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C18H23N5O2S/c19-18-22-15(12-26-18)5-3-9-21-17(25)13-6-7-16(24)23(10-13)11-14-4-1-2-8-20-14/h1-2,4,8,12-13H,3,5-7,9-11H2,(H2,19,22)(H,21,25)
• InChIKey: ITFGSTZXOSNCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.161878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2380643
• LogD (pH = 7.4): 0.31695563
• Log P: 0.31802922
• 摩尔折射率: 99.4208 cm^3
• 极化性: 38.078644 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -1.56
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7