1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine

• ChemBase编号: 418379
• 分子式: C24H39N3O3S
• 平均质量: 449.64976
• 单一同位素质量: 449.27121312
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1C(CC=C)(CC=C)CCCC1)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCCCC1(CC=C)CC=C
• InChI: InChI=1S/C24H39N3O3S/c1-4-13-24(14-5-2)15-8-9-16-26(24)20-21-19-25-23(27(21)17-10-18-30-3)31(28,29)22-11-6-7-12-22/h4-5,19,22H,1-2,6-18,20H2,3H3
• InChIKey: UVVZQGHEECAFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine
• IUPAC传统名: 1-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine
• 别名: 2,2-diallyl-1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.67342
• LogD (pH = 7.4): 3.908969
• Log P: 4.0101967
• 摩尔折射率: 127.4999 cm^3
• 极化性: 50.165257 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -2.49
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11