N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase编号: 625911
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)14-20(25)22-19-8-11-21-24(19)18-9-12-23(13-10-18)15-17-6-4-3-5-7-17/h3-4,8,11,16-18H,5-7,9-10,12-15H2,1-2H3,(H,22,25)
• InChIKey: NQTVLPJAGRQXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC传统名: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.519945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51903355
• LogD (pH = 7.4): 0.40396947
• Log P: 2.9393985
• 摩尔折射率: 115.1669 cm^3
• 极化性: 39.38957 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.19
• LOG S: -4.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5