1-(cyclohexylmethyl)-5-(3-methylpiperidin-1-yl)azepan-2-one

• ChemBase编号: 486857
• 分子式: C19H34N2O
• 平均质量: 306.48606
• 单一同位素质量: 306.26711372
• SMILES: N1(C(=O)CCC(N2CC(CCC2)C)CC1)CC1CCCCC1
• Canonical SMILES: CC1CCCN(C1)C1CCC(=O)N(CC1)CC1CCCCC1
• InChI: InChI=1S/C19H34N2O/c1-16-6-5-12-20(14-16)18-9-10-19(22)21(13-11-18)15-17-7-3-2-4-8-17/h16-18H,2-15H2,1H3
• InChIKey: ZSKMVIFDUUCSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(3-methylpiperidin-1-yl)azepan-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(3-methylpiperidin-1-yl)azepan-2-one
• 别名: 1-(cyclohexylmethyl)-5-(3-methyl-1-piperidinyl)-2-azepanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.36410525
• LogD (pH = 7.4): 0.36987093
• Log P: 3.1120603
• 摩尔折射率: 92.0679 cm^3
• 极化性: 36.279938 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3