N-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 396880
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1c(c(sc1C)CNC(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: Cc1nc(c(s1)CNC(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C18H23N3OS/c1-12-17(23-13(2)21-12)11-20-18(22)15-6-3-5-14(9-15)16-7-4-8-19-10-16/h3,5-6,9,16,19H,4,7-8,10-11H2,1-2H3,(H,20,22)
• InChIKey: QZRSDZRKWWFFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.8227
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2170279
• LogD (pH = 7.4): -0.4730424
• Log P: 2.000721
• 摩尔折射率: 94.0144 cm^3
• 极化性: 35.811855 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.84
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4