3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 662563
• 分子式: C21H37N3O
• 平均质量: 347.53798
• 单一同位素质量: 347.29366282
• SMILES: N1(C(=O)CCC2CCN(CC3CC=CCC3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C21H37N3O/c1-2-22-14-16-24(17-15-22)21(25)9-8-19-10-12-23(13-11-19)18-20-6-4-3-5-7-20/h3-4,19-20H,2,5-18H2,1H3
• InChIKey: IPQXSGNIYZQTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.824513
• LogD (pH = 7.4): -0.7872638
• Log P: 2.4931488
• 摩尔折射率: 106.822 cm^3
• 极化性: 41.255207 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -1.75
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5