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

• ChemBase编号: 608679
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C12(N3CCN(C(=O)CCc4n(cnn4)C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CCc1nncn1C
• InChI: InChI=1S/C20H31N5O/c1-23-14-21-22-18(23)2-3-19(26)24-4-6-25(7-5-24)20-11-15-8-16(12-20)10-17(9-15)13-20/h14-17H,2-13H2,1H3
• InChIKey: YQKJWHDMPMLCMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5279455
• LogD (pH = 7.4): -0.90979195
• Log P: 0.6448632
• 摩尔折射率: 102.7422 cm^3
• 极化性: 39.154846 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: 1.98
• LOG S: -3.5
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4