1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 524638
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1csc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-15-20-17(14-24-15)11-19(23)22-10-6-9-18(13-22)21(2)12-16-7-4-3-5-8-16/h3-5,7-8,14,18H,6,9-13H2,1-2H3
• InChIKey: XKWNFIWLGSVKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: N-benzyl-N-methyl-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42824757
• LogD (pH = 7.4): 1.2652384
• Log P: 2.6277936
• 摩尔折射率: 98.1012 cm^3
• 极化性: 38.02999 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 4.0
• LOG S: -2.47
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5