1-[(4-chlorophenyl)methyl]-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase编号: 839937
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H20ClN5O/c21-18-7-1-15(2-8-18)13-25-9-11-26(12-10-25)20(27)17-5-3-16(4-6-17)19-22-14-23-24-19/h1-8,14H,9-13H2,(H,22,23,24)
• InChIKey: KBVFMOBHNACCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• 别名: 1-(4-chlorobenzyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.440496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7351797
• LogD (pH = 7.4): 3.3096743
• Log P: 3.329263
• 摩尔折射率: 118.6699 cm^3
• 极化性: 40.818386 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.4
• LOG S: -4.03
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4