1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 739184
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: n1(ncc(c1)CN1CCC(C2CCN(CC2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H29FN4/c1-24-9-5-18(6-10-24)19-7-11-25(12-8-19)15-17-14-23-26(16-17)21-4-2-3-20(22)13-21/h2-4,13-14,16,18-19H,5-12,15H2,1H3
• InChIKey: KLEDFIAPNXJTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperidine
• 别名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8838255
• LogD (pH = 7.4): 0.35094088
• Log P: 3.2552397
• 摩尔折射率: 105.5439 cm^3
• 极化性: 40.753128 Å^3
• 极化表面积: 24.3 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: 3.19
• LOG S: -3.52
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4