N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 752517
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C(=O)(N(Cc1cn(nc1)C)C1CCCCC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccc(cc1)C1CCCNC1)C1CCCCC1
• InChI: InChI=1S/C23H32N4O/c1-26-16-18(14-25-26)17-27(22-7-3-2-4-8-22)23(28)20-11-9-19(10-12-20)21-6-5-13-24-15-21/h9-12,14,16,21-22,24H,2-8,13,15,17H2,1H3
• InChIKey: DCCJHULLVFNSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-cyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18747723
• LogD (pH = 7.4): 0.9000419
• Log P: 3.4058607
• 摩尔折射率: 124.804 cm^3
• 极化性: 43.41081 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5