N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 512787
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1[nH]c2c(c1CNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1)CCC2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H28N4O2/c27-21-12-11-17(15-26(21)13-5-8-16-6-2-1-3-7-16)22(28)23-14-20-18-9-4-10-19(18)24-25-20/h1-3,6-7,17H,4-5,8-15H2,(H,23,28)(H,24,25)
• InChIKey: MYUPEQSJIQKAPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: 6-oxo-1-(3-phenylpropyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.088651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2235193
• LogD (pH = 7.4): 2.2236307
• Log P: 2.223632
• 摩尔折射率: 109.2195 cm^3
• 极化性: 41.47173 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -4.25
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7