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

• ChemBase编号: 710951
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C12(N3CCN(C(=O)CCn4cnnc4)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CCn1cnnc1
• InChI: InChI=1S/C19H29N5O/c25-18(1-2-22-13-20-21-14-22)23-3-5-24(6-4-23)19-10-15-7-16(11-19)9-17(8-15)12-19/h13-17H,1-12H2
• InChIKey: HRHWOWAXFUABLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7609782
• LogD (pH = 7.4): -1.1427242
• Log P: 0.41193175
• 摩尔折射率: 98.1922 cm^3
• 极化性: 37.395775 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: 1.73
• LOG S: -3.18
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4