1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase编号: 833117
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H27N3O2/c1-26-17-7-2-5-15(13-17)10-11-16-6-4-12-24(14-16)21(25)20-18-8-3-9-19(18)22-23-20/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3,(H,22,23)
• InChIKey: SZPIDFIZXYFAJI-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-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[2-(3-methoxyphenyl)ethyl]piperidine
• 别名: 3-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.94689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8136568
• LogD (pH = 7.4): 3.8136606
• Log P: 3.8136609
• 摩尔折射率: 103.5317 cm^3
• 极化性: 38.81507 Å^3
• 极化表面积: 58.22 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: 3.47
• LOG S: -5.9
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4