4-[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]-1-(2-phenylethyl)piperidine

• ChemBase编号: 417412
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCC(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17-15-21(24-23-17)22(27)26-14-10-20(16-26)19-8-12-25(13-9-19)11-7-18-5-3-2-4-6-18/h2-6,15,19-20H,7-14,16H2,1H3,(H,23,24)
• InChIKey: LWBBKJAJZUXNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]-1-(2-phenylethyl)piperidine
• IUPAC传统名: 4-[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]-1-(2-phenylethyl)piperidine
• 别名: 4-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-pyrrolidinyl}-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.922128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4694978
• LogD (pH = 7.4): 0.8036959
• Log P: 2.7430358
• 摩尔折射率: 110.4496 cm^3
• 极化性: 41.587456 Å^3
• 极化表面积: 52.23 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: 2.75
• LOG S: -5.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5