3-[(3-aminopiperidin-1-yl)methyl]-N-[4-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 693161
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(ncc1C)CC(C)C)NC(=O)c1cc(CN2CC(N)CCC2)ccc1
• Canonical SMILES: CC(Cn1ncc(c1NC(=O)c1cccc(c1)CN1CCCC(C1)N)C)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)12-26-20(16(3)11-23-26)24-21(27)18-7-4-6-17(10-18)13-25-9-5-8-19(22)14-25/h4,6-7,10-11,15,19H,5,8-9,12-14,22H2,1-3H3,(H,24,27)
• InChIKey: POSRNSOGGOVLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-methyl-2-(2-methylpropyl)pyrazol-3-yl]benzamide
• 别名: 3-[(3-aminopiperidin-1-yl)methyl]-N-(1-isobutyl-4-methyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.22081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5843543
• LogD (pH = 7.4): 0.7613947
• Log P: 2.9499838
• 摩尔折射率: 122.2373 cm^3
• 极化性: 42.16883 Å^3
• 极化表面积: 76.18 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: 2
• Log P: 2.1
• LOG S: -3.69
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6