1-(2-fluorophenyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 762013
• 分子式: C22H29FN4
• 平均质量: 368.4908632
• 单一同位素质量: 368.23762517
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3nc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H29FN4/c1-18-6-4-7-19(24-18)16-25-11-5-8-20(17-25)26-12-14-27(15-13-26)22-10-3-2-9-21(22)23/h2-4,6-7,9-10,20H,5,8,11-17H2,1H3
• InChIKey: KMKKKQKBAZMUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(2-fluorophenyl)-4-{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61661017
• LogD (pH = 7.4): 2.4413474
• Log P: 3.274963
• 摩尔折射率: 108.5084 cm^3
• 极化性: 41.590763 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.06
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4