1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 864148
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C12(N3CCN(C(=O)CCn4c(ncc4)C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CCn1ccnc1C
• InChI: InChI=1S/C21H32N4O/c1-16-22-3-5-23(16)4-2-20(26)24-6-8-25(9-7-24)21-13-17-10-18(14-21)12-19(11-17)15-21/h3,5,17-19H,2,4,6-15H2,1H3
• InChIKey: JWZHNFGDQCAZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 1-(1-adamantyl)-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6896563
• LogD (pH = 7.4): -0.30291864
• Log P: 1.4954481
• 摩尔折射率: 102.4167 cm^3
• 极化性: 40.031986 Å^3
• 极化表面积: 41.37 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: 2.46
• LOG S: -3.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4