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

• ChemBase编号: 574089
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H27ClN4O2/c1-13-16(19(20)23(2)22-13)12-24-9-5-6-15(11-24)21-14-7-8-17(25-3)18(10-14)26-4/h7-8,10,15,21H,5-6,9,11-12H2,1-4H3
• InChIKey: CJFKPQXCXCKFNM-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-dimethoxyphenyl)piperidin-3-amine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3,4-dimethoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20865218
• LogD (pH = 7.4): 1.8535033
• Log P: 2.2176492
• 摩尔折射率: 117.3219 cm^3
• 极化性: 40.189976 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.92
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4