1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 540003
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cn1ccc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-16-10-12-23(20-16)15-19(24)22-11-6-9-18(14-22)21(2)13-17-7-4-3-5-8-17/h3-5,7-8,10,12,18H,6,9,11,13-15H2,1-2H3
• InChIKey: GBNZDJDSBJIMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: N-benzyl-N-methyl-1-[(3-methyl-1H-pyrazol-1-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): -1.1959969
• LogD (pH = 7.4): 0.4970338
• Log P: 1.8595511
• 摩尔折射率: 107.096 cm^3
• 极化性: 37.07128 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.91
• LOG S: -2.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5