[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 480066
• 分子式: C21H31FN4
• 平均质量: 358.4960432
• 单一同位素质量: 358.25327523
• SMILES: c1(c(n(nc1)C)C)CN(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H31FN4/c1-17-20(13-23-25(17)3)16-24(2)14-18-7-6-11-26(15-18)12-10-19-8-4-5-9-21(19)22/h4-5,8-9,13,18H,6-7,10-12,14-16H2,1-3H3
• InChIKey: LROYGVXLTUCVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-({1-[2-(2-fluorophenyl)ethyl]-3-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): -1.7760276
• LogD (pH = 7.4): 1.0446213
• Log P: 3.2268639
• 摩尔折射率: 118.4081 cm^3
• 极化性: 40.56499 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.21
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7