1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 817810
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-14-8-10-23(21-14)13-19(24)22-9-4-5-16(12-22)20-15-6-7-17(25-2)18(11-15)26-3/h6-8,10-11,16,20H,4-5,9,12-13H2,1-3H3
• InChIKey: XCBMCMSABMCTMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8864225
• LogD (pH = 7.4): 1.0726172
• Log P: 1.0755899
• 摩尔折射率: 111.6735 cm^3
• 极化性: 38.054386 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.77
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4