N-{1-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 729297
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCCCC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H32N4O/c28-23(17-19-7-3-1-4-8-19)25-22-11-14-24-27(22)21-12-15-26(16-13-21)18-20-9-5-2-6-10-20/h1,3-4,7-8,11,14,20-21H,2,5-6,9-10,12-13,15-18H2,(H,25,28)
• InChIKey: WICCWNFTOZSIPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.41012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24816966
• LogD (pH = 7.4): 1.1962008
• Log P: 3.7035365
• 摩尔折射率: 124.9957 cm^3
• 极化性: 43.704906 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: 3.76
• LOG S: -6.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6