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

• ChemBase编号: 494613
• 分子式: C18H31ClN4
• 平均质量: 338.91854
• 单一同位素质量: 338.22372469
• SMILES: c1(c(n(nc1C)C)Cl)CNC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: Cc1nn(c(c1CNC1CCCN(C1)CC1CCCCC1)Cl)C
• InChI: InChI=1S/C18H31ClN4/c1-14-17(18(19)22(2)21-14)11-20-16-9-6-10-23(13-16)12-15-7-4-3-5-8-15/h15-16,20H,3-13H2,1-2H3
• InChIKey: OTBUPNIAZRXRPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45650432
• LogD (pH = 7.4): 0.9729766
• Log P: 3.0083725
• 摩尔折射率: 108.5821 cm^3
• 极化性: 38.09295 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.74
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5