N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 738750
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2ccc(cc2)CN2CCCCC2)CC1
• InChI: InChI=1S/C23H32N4O/c1-18-14-19(2)27(25-18)17-23(10-11-23)16-24-22(28)21-8-6-20(7-9-21)15-26-12-4-3-5-13-26/h6-9,14H,3-5,10-13,15-17H2,1-2H3,(H,24,28)
• InChIKey: BIHGLLKFTDLYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20967826
• LogD (pH = 7.4): 1.4098494
• Log P: 2.9677465
• 摩尔折射率: 125.2739 cm^3
• 极化性: 43.410957 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7