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

• ChemBase编号: 600679
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(ncc1)C1CCN(CC2COCC2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)CC1COCC1)C
• InChI: InChI=1S/C18H30N4O2/c1-14(2)11-18(23)20-17-3-7-19-22(17)16-4-8-21(9-5-16)12-15-6-10-24-13-15/h3,7,14-16H,4-6,8-13H2,1-2H3,(H,20,23)
• InChIKey: YUXYONMCUSCGKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.198684
• LogD (pH = 7.4): -0.97872525
• Log P: 1.2058119
• 摩尔折射率: 106.899 cm^3
• 极化性: 36.64443 Å^3
• 极化表面积: 59.39 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: 0.85
• LOG S: -3.76
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5