1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one

• ChemBase编号: 425713
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1)C
• Canonical SMILES: CC(C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)Cn1nc(nc1C)C
• InChI: InChI=1S/C22H35N5O/c1-15(14-27-17(3)23-16(2)24-27)21(28)25-4-6-26(7-5-25)22-11-18-8-19(12-22)10-20(9-18)13-22/h15,18-20H,4-14H2,1-3H3
• InChIKey: QQXLCASNPRDWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
• 别名: 1-(1-adamantyl)-4-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1126972
• LogD (pH = 7.4): 0.5969437
• Log P: 2.0587192
• 摩尔折射率: 121.8416 cm^3
• 极化性: 42.748302 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.21
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4