5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 615326
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: C12(N3CCN(Cc4cnc(N(C)C)cc4)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C22H34N4/c1-24(2)21-4-3-17(15-23-21)16-25-5-7-26(8-6-25)22-12-18-9-19(13-22)11-20(10-18)14-22/h3-4,15,18-20H,5-14,16H2,1-2H3
• InChIKey: GMEYEJYKBOHWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[4-(1-adamantyl)-1-piperazinyl]methyl}-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21733649
• LogD (pH = 7.4): 0.84257853
• Log P: 3.3379974
• 摩尔折射率: 108.8528 cm^3
• 极化性: 42.032288 Å^3
• 极化表面积: 22.61 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: -3.34
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4