N-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 694359
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: n1c(c(sc1CNC(=O)CCC1N(C)CCCC1)C)C
• Canonical SMILES: O=C(NCc1sc(c(n1)C)C)CCC1CCCCN1C
• InChI: InChI=1S/C15H25N3OS/c1-11-12(2)20-15(17-11)10-16-14(19)8-7-13-6-4-5-9-18(13)3/h13H,4-10H2,1-3H3,(H,16,19)
• InChIKey: AXYHRWYJWTYNOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.006784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6339458
• LogD (pH = 7.4): -0.35619065
• Log P: 1.7543567
• 摩尔折射率: 82.854 cm^3
• 极化性: 32.048035 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.28
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5