1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3,4-dimethylphenyl)piperidin-3-amine

• ChemBase编号: 685979
• 分子式: C19H27ClN4
• 平均质量: 346.89748
• 单一同位素质量: 346.19242456
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1cc(ccc1C)NC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H27ClN4/c1-13-7-8-16(10-14(13)2)21-17-6-5-9-24(11-17)12-18-15(3)22-23(4)19(18)20/h7-8,10,17,21H,5-6,9,11-12H2,1-4H3
• InChIKey: RDQNOTPGIRRRFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3,4-dimethylphenyl)piperidin-3-amine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dimethylphenyl)piperidin-3-amine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.368404
• LogD (pH = 7.4): 3.0769083
• Log P: 3.5598345
• 摩尔折射率: 114.4779 cm^3
• 极化性: 38.667706 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.06
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4