1-(2-methyl-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 763711
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(CC2)CCn2nccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H27N5O2/c1-16-3-4-18(15-19(16)26-14-9-22-21(26)28)20(27)24-11-5-17(6-12-24)7-13-25-10-2-8-23-25/h2-4,8,10,15,17H,5-7,9,11-14H2,1H3,(H,22,28)
• InChIKey: VTCZCQUNGBOHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-methyl-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[2-methyl-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6698635
• LogD (pH = 7.4): 1.6699982
• Log P: 1.6699998
• 摩尔折射率: 119.4747 cm^3
• 极化性: 40.54957 Å^3
• 极化表面积: 70.47 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: 0.17
• LOG S: -3.44
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5