3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 717734
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C24H35N5O/c30-23(26-16-20-5-4-12-25-15-20)9-8-19-10-13-29(14-11-19)18-22-17-27-28-24(22)21-6-2-1-3-7-21/h4-5,12,15,17,19,21H,1-3,6-11,13-14,16,18H2,(H,26,30)(H,27,28)
• InChIKey: RNZZYVWZXWYZHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.674918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.02350984
• LogD (pH = 7.4): 1.8115865
• Log P: 3.093514
• 摩尔折射率: 120.8144 cm^3
• 极化性: 46.488407 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.47
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8