3-(1H-1,2,3-benzotriazol-1-yl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 626438
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1nc2c(n1CCC(=O)N1CCN(Cc3cc(F)ccc3)CC1)cccc2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H22FN5O/c21-17-5-3-4-16(14-17)15-24-10-12-25(13-11-24)20(27)8-9-26-19-7-2-1-6-18(19)22-23-26/h1-7,14H,8-13,15H2
• InChIKey: RTVVBAHCPDJEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-{3-[4-(3-fluorobenzyl)piperazin-1-yl]-3-oxopropyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.60708
• LogD (pH = 7.4): 2.4593217
• Log P: 2.4946585
• 摩尔折射率: 112.5528 cm^3
• 极化性: 39.74785 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.7
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5