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

• ChemBase编号: 411359
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1nn(cn1)CCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCn1cnnn1
• InChI: InChI=1S/C18H24N6O/c25-18(7-8-24-14-19-20-21-24)23-11-9-22(10-12-23)17-6-5-15-3-1-2-4-16(15)13-17/h1-4,14,17H,5-13H2
• InChIKey: YLQDDWPBSUNWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-[3-(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): -1.1747953
• LogD (pH = 7.4): 0.55841583
• Log P: 1.1125954
• 摩尔折射率: 108.9327 cm^3
• 极化性: 36.375164 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: 1.69
• LOG S: -3.13
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4