1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase编号: 619301
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H25N3O3/c1-25-15-6-2-7-16(11-15)26-13-14-5-4-10-23(12-14)20(24)19-17-8-3-9-18(17)21-22-19/h2,6-7,11,14H,3-5,8-10,12-13H2,1H3,(H,21,22)
• InChIKey: CAZOGPBQUDBVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine
• 别名: 3-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.946551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7297451
• LogD (pH = 7.4): 2.729749
• Log P: 2.7297492
• 摩尔折射率: 100.3245 cm^3
• 极化性: 37.74106 Å^3
• 极化表面积: 67.45 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: 1.78
• LOG S: -3.31
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5