3-[1-(adamantan-1-yl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 861088
• 分子式: C24H41N3O
• 平均质量: 387.60184
• 单一同位素质量: 387.32496295
• SMILES: C12(N3CCC(CCC(=O)N4CCN(CC4)CC)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H41N3O/c1-2-25-9-11-26(12-10-25)23(28)4-3-19-5-7-27(8-6-19)24-16-20-13-21(17-24)15-22(14-20)18-24/h19-22H,2-18H2,1H3
• InChIKey: HESLXWUDIHPFMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.88
• LOG S: -2.8
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 115.5772 cm^3
• 极化性: 45.55882 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4944084
• LogD (pH = 7.4): -0.7844865
• Log P: 2.8321936