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

• ChemBase编号: 783838
• 分子式: C22H33ClN4
• 平均质量: 388.97722
• 单一同位素质量: 388.23937476
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H33ClN4/c1-17-8-5-6-10-20(17)11-13-27-12-7-9-19(15-27)14-25(3)16-21-18(2)24-26(4)22(21)23/h5-6,8,10,19H,7,9,11-16H2,1-4H3
• InChIKey: LBWIIVWYABDMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47043702
• LogD (pH = 7.4): 1.3821367
• Log P: 3.8484476
• 摩尔折射率: 127.4806 cm^3
• 极化性: 44.586987 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: 4.29
• LOG S: -3.89
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7