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

• ChemBase编号: 572786
• 分子式: C21H30Cl2N4
• 平均质量: 409.3957
• 单一同位素质量: 408.18475234
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H30Cl2N4/c1-16-20(21(23)26(3)24-16)15-25(2)14-18-9-12-27(13-10-18)11-8-17-4-6-19(22)7-5-17/h4-7,18H,8-15H2,1-3H3
• InChIKey: JZKRCFHLKKIWAL-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-chlorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-({1-[2-(4-chlorophenyl)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): -1.5611192
• LogD (pH = 7.4): 1.5446953
• Log P: 3.897514
• 摩尔折射率: 127.343 cm^3
• 极化性: 44.673595 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: 4.56
• LOG S: -4.36
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7