N-(1-methyl-1H-pyrazol-4-yl)-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzamide

• ChemBase编号: 368546
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1ccc(C(=O)Nc2cn(nc2)C)cc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C21H29N5O/c1-16-5-3-4-10-26(16)20-14-25(15-20)12-17-6-8-18(9-7-17)21(27)23-19-11-22-24(2)13-19/h6-9,11,13,16,20H,3-5,10,12,14-15H2,1-2H3,(H,23,27)
• InChIKey: AOMKNGHCNBVKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzamide
• IUPAC传统名: 4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.463428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5387642
• LogD (pH = 7.4): 1.0993975
• Log P: 2.6082153
• 摩尔折射率: 121.3187 cm^3
• 极化性: 41.514977 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.19
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5