1-(3-fluoropyridin-2-yl)-4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazine

• ChemBase编号: 672367
• 分子式: C18H29FN4O
• 平均质量: 336.4474632
• 单一同位素质量: 336.23253979
• SMILES: N1(c2ncccc2F)CCN(CC2CCN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1ncccc1F
• InChI: InChI=1S/C18H29FN4O/c1-24-14-13-21-7-4-16(5-8-21)15-22-9-11-23(12-10-22)18-17(19)3-2-6-20-18/h2-3,6,16H,4-5,7-15H2,1H3
• InChIKey: MMOBMEGXZIVVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-2-yl)-4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazine
• IUPAC传统名: 1-(3-fluoropyridin-2-yl)-4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazine
• 别名: 1-(3-fluoropyridin-2-yl)-4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5098736
• LogD (pH = 7.4): -0.2827603
• Log P: 1.8883277
• 摩尔折射率: 96.2223 cm^3
• 极化性: 36.45724 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.95
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6