N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 445520
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(c(s2)C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-13(2)25-16(21-12)9-20-18(24)14-6-7-17(23)22(10-14)11-15-5-3-4-8-19-15/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,20,24)
• InChIKey: CDECDEQBTDUBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.315367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68766963
• LogD (pH = 7.4): 0.7057212
• Log P: 0.70595676
• 摩尔折射率: 95.2897 cm^3
• 极化性: 36.77345 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.25
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5