5-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 363183
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCCC1)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C26H36N2O2/c1-3-16-26(17-4-2)18-8-9-20-28(26)25(30)23-14-15-24(29)27(21-23)19-10-13-22-11-6-5-7-12-22/h3-7,11-12,23H,1-2,8-10,13-21H2
• InChIKey: IEACOKSICMRRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 5-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one
• 别名: 5-[(2,2-diallyl-1-piperidinyl)carbonyl]-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.439115
• LogD (pH = 7.4): 4.4391236
• Log P: 4.439124
• 摩尔折射率: 122.9629 cm^3
• 极化性: 47.65195 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.62
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9