{[4-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-2-yl)phenyl]methyl}dimethylamine

• ChemBase编号: 825916
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)n[nH]c2c1CCC2
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C21H28N4O/c1-24(2)14-15-9-11-16(12-10-15)19-8-3-4-13-25(19)21(26)20-17-6-5-7-18(17)22-23-20/h9-12,19H,3-8,13-14H2,1-2H3,(H,22,23)
• InChIKey: FSJLCIISMWAYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-2-yl)phenyl]methyl}dimethylamine
• IUPAC传统名: {[4-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-2-yl)phenyl]methyl}dimethylamine
• 别名: N,N-dimethyl-1-{4-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2-piperidinyl]phenyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.905593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15210539
• LogD (pH = 7.4): 1.7823677
• Log P: 3.3090549
• 摩尔折射率: 106.1254 cm^3
• 极化性: 39.73466 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4