[(1-ethyl-1H-pyrazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 828717
• 分子式: C21H31FN4
• 平均质量: 358.4960432
• 单一同位素质量: 358.25327523
• SMILES: c1(cn(nc1)CC)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CCn1ncc(c1)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C21H31FN4/c1-3-26-17-20(14-23-26)16-24(2)15-19-8-11-25(12-9-19)10-7-18-5-4-6-21(22)13-18/h4-6,13-14,17,19H,3,7-12,15-16H2,1-2H3
• InChIKey: SHMIPALKWNCYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6626458
• LogD (pH = 7.4): 0.6185611
• Log P: 3.3425536
• 摩尔折射率: 118.1058 cm^3
• 极化性: 40.642826 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.26
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7