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

• ChemBase编号: 454061
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H28N4O/c1-14(2)15-8-10-16(11-9-15)22-17-5-4-12-25(13-17)21(26)20-18-6-3-7-19(18)23-24-20/h8-11,14,17,22H,3-7,12-13H2,1-2H3,(H,23,24)
• InChIKey: INUCQECVSWENKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-(4-isopropylphenyl)piperidin-3-amine
• 别名: N-(4-isopropylphenyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinamine

理论计算性质

Provided by Chembridge

• Log P: 3.72
• LOG S: -6.68
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2

JChem

• 摩尔折射率: 106.8427 cm^3
• 极化性: 39.27616 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.941118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6176429
• LogD (pH = 7.4): 3.7167025
• Log P: 3.7181244