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

• ChemBase编号: 358968
• 分子式: C21H30ClFN4
• 平均质量: 392.9411032
• 单一同位素质量: 392.21430288
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H30ClFN4/c1-16-20(21(22)26(3)24-16)15-25(2)13-18-5-4-11-27(14-18)12-10-17-6-8-19(23)9-7-17/h6-9,18H,4-5,10-15H2,1-3H3
• InChIKey: MRMSVPGUSQPFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-({1-[2-(4-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): -0.77625823
• LogD (pH = 7.4): 1.3239981
• Log P: 3.477728
• 摩尔折射率: 122.6558 cm^3
• 极化性: 42.46874 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: 3.99
• LOG S: -4.03
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7