2-[4-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 567842
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n[nH]c1)C)CN(Cc1ccc(OCC(=O)N2CCC(CC2)C)cc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1C)Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C21H30N4O2/c1-16-8-10-25(11-9-16)21(26)15-27-20-6-4-18(5-7-20)13-24(3)14-19-12-22-23-17(19)2/h4-7,12,16H,8-11,13-15H2,1-3H3,(H,22,23)
• InChIKey: PWYNVBHATCJJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
• 别名: N-methyl-1-{4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}-N-[(3-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.932086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16183247
• LogD (pH = 7.4): 1.58159
• Log P: 2.1727767
• 摩尔折射率: 108.3462 cm^3
• 极化性: 41.423447 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.26
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7