1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 574968
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: N1(C(=O)CCCn2ncnc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C22H32N6O2/c1-30-21-8-3-2-7-20(21)26-14-12-25(13-15-26)19-6-4-10-27(16-19)22(29)9-5-11-28-18-23-17-24-28/h2-3,7-8,17-19H,4-6,9-16H2,1H3
• InChIKey: AXRUZCRHKDLECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-(2-methoxyphenyl)-4-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5089256
• LogD (pH = 7.4): 1.102676
• Log P: 1.4234306
• 摩尔折射率: 129.5322 cm^3
• 极化性: 44.732132 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.16
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6