1-(cyclohexylmethyl)-5-(4-ethylpiperazine-1-carbonyl)piperidin-2-one

• ChemBase编号: 603341
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CC)C1)CC1CCCCC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C19H33N3O2/c1-2-20-10-12-21(13-11-20)19(24)17-8-9-18(23)22(15-17)14-16-6-4-3-5-7-16/h16-17H,2-15H2,1H3
• InChIKey: ZNQMZAOQPWJNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(4-ethylpiperazine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(4-ethylpiperazine-1-carbonyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-[(4-ethyl-1-piperazinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2751898
• LogD (pH = 7.4): 1.213822
• Log P: 1.4259077
• 摩尔折射率: 96.0008 cm^3
• 极化性: 37.481728 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -0.62
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3