2-amino-1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 381661
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)C(N)(C)C)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-19(2,20)18(24)23-10-6-9-15(13-23)17-16(12-21-22-17)11-14-7-4-3-5-8-14/h3-5,7-8,12,15H,6,9-11,13,20H2,1-2H3,(H,21,22)
• InChIKey: UCEWXPAQXASMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methyl-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 14.806203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7354285
• LogD (pH = 7.4): 0.7921456
• Log P: 2.0452354
• 摩尔折射率: 96.8921 cm^3
• 极化性: 37.07438 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.57
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4