1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 472779
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(ncc(c1)C)CC(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C19H25N3O3/c1-15-10-20-22(11-15)13-19(23)21-9-3-4-16(12-21)14-25-18-7-5-17(24-2)6-8-18/h5-8,10-11,16H,3-4,9,12-14H2,1-2H3
• InChIKey: YCYCGZUQHUCAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 3-[(4-methoxyphenoxy)methyl]-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0295148
• LogD (pH = 7.4): 2.029616
• Log P: 2.0296175
• 摩尔折射率: 106.8694 cm^3
• 极化性: 36.906902 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.07
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6