3-methyl-N-(1-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 379275
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN2CCCCC2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CN1CCCCC1)C
• InChI: InChI=1S/C20H33N5O2/c1-16(2)14-19(26)22-18-6-9-21-25(18)17-7-12-24(13-8-17)20(27)15-23-10-4-3-5-11-23/h6,9,16-17H,3-5,7-8,10-15H2,1-2H3,(H,22,26)
• InChIKey: AWQRCNUVXWHLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 3-methyl-N-(2-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)butanamide
• 别名: 3-methyl-N-{1-[1-(1-piperidinylacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.519815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2522122
• LogD (pH = 7.4): 0.50408757
• Log P: 1.1557959
• 摩尔折射率: 118.1475 cm^3
• 极化性: 40.927216 Å^3
• 极化表面积: 70.47 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: 1.81
• LOG S: -4.02
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5