1-(cyclohexylmethyl)-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 827978
• 分子式: C22H38N2O3
• 平均质量: 378.54872
• 单一同位素质量: 378.28824309
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCCOC)C1)CC1CCCCC1
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C22H38N2O3/c1-27-15-5-8-18-11-13-23(14-12-18)22(26)20-9-10-21(25)24(17-20)16-19-6-3-2-4-7-19/h18-20H,2-17H2,1H3
• InChIKey: GMCZXFKEDRMGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(3-methoxypropyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4549499
• LogD (pH = 7.4): 2.4549506
• Log P: 2.4549506
• 摩尔折射率: 107.7746 cm^3
• 极化性: 42.17402 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6