2-[4-({4-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 461341
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCCC2)nc(oc1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H32N6O2/c1-3-8-24(9-4-2)10-5-6-13-30(24)22(31)20-19-32-21(27-20)18-28-14-16-29(17-15-28)23-25-11-7-12-26-23/h3-4,7,11-12,19H,1-2,5-6,8-10,13-18H2
• InChIKey: BMYLNPNUYVKSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 2-[4-({4-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazin-1-yl]pyrimidine
• 别名: 2-[4-({4-[(2,2-diallyl-1-piperidinyl)carbonyl]-1,3-oxazol-2-yl}methyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.810462
• LogD (pH = 7.4): 2.9781656
• Log P: 2.9807825
• 摩尔折射率: 125.833 cm^3
• 极化性: 47.14877 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.88
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8