1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 698414
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: C12(N3CCN(C(=O)CCn4nnnc4C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CCn1nnnc1C
• InChI: InChI=1S/C19H30N6O/c1-14-20-21-22-25(14)3-2-18(26)23-4-6-24(7-5-23)19-11-15-8-16(12-19)10-17(9-15)13-19/h15-17H,2-13H2,1H3
• InChIKey: HOFUUMZIDPBTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(1-adamantyl)-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4029272
• LogD (pH = 7.4): -0.7849445
• Log P: 0.769708
• 摩尔折射率: 112.0418 cm^3
• 极化性: 38.300316 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.29
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4