2-(adamantan-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 732264
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C(=O)CC23CC4CC(C2)CC(C3)C4)CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H31N3O/c1-16-3-2-4-23-21(16)25-7-5-24(6-8-25)20(26)15-22-12-17-9-18(13-22)11-19(10-17)14-22/h2-4,17-19H,5-15H2,1H3
• InChIKey: KHBGRLNAHUHAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-(1-adamantylacetyl)-4-(3-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4221146
• LogD (pH = 7.4): 3.4661984
• Log P: 3.5812664
• 摩尔折射率: 104.2995 cm^3
• 极化性: 40.0928 Å^3
• 极化表面积: 36.44 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: 2.96
• LOG S: -4.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3