({3-[2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 338318
• 分子式: C32H37N5O2
• 平均质量: 523.66848
• 单一同位素质量: 523.29472545
• SMILES: c1(C(=O)N2C(CCOc3cc(CN(Cc4c5ncccc5ccc4)C)ccc3)CCCC2)n[nH]c2c1CCC2
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C32H37N5O2/c1-36(22-25-10-5-9-24-11-7-17-33-30(24)25)21-23-8-4-13-27(20-23)39-19-16-26-12-2-3-18-37(26)32(38)31-28-14-6-15-29(28)34-35-31/h4-5,7-11,13,17,20,26H,2-3,6,12,14-16,18-19,21-22H2,1H3,(H,34,35)
• InChIKey: KFOFZSITASBTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: ({3-[2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• 别名: N-methyl-1-(8-quinolinyl)-N-(3-{2-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.929581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1791701
• LogD (pH = 7.4): 3.8983657
• Log P: 5.1707187
• 摩尔折射率: 155.4643 cm^3
• 极化性: 60.32773 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.69
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 9