N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 864956
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CN1CCCCC1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H28N4O/c1-24(15-20-18-6-5-7-19(18)22-23-20)21(26)17-10-8-16(9-11-17)14-25-12-3-2-4-13-25/h8-11H,2-7,12-15H2,1H3,(H,22,23)
• InChIKey: HPUQOPINDLSDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-methyl-4-(1-piperidinylmethyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.415905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22710049
• LogD (pH = 7.4): 1.3915877
• Log P: 2.9449093
• 摩尔折射率: 106.305 cm^3
• 极化性: 39.723595 Å^3
• 极化表面积: 52.23 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: 1.97
• LOG S: -3.45
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5