1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(oxan-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 709009
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(NCC3COCCC3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)N1CCC(CC1)NCC1CCCOC1
• InChI: InChI=1S/C22H32N4O/c1-17-14-18(2)26(24-17)22-7-5-21(6-8-22)25-11-9-20(10-12-25)23-15-19-4-3-13-27-16-19/h5-8,14,19-20,23H,3-4,9-13,15-16H2,1-2H3
• InChIKey: FBMQIQITWQQHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(oxan-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-(oxan-3-ylmethyl)piperidin-4-amine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(tetrahydro-2H-pyran-3-ylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.774559
• LogD (pH = 7.4): -0.28564963
• Log P: 2.6051414
• 摩尔折射率: 111.9406 cm^3
• 极化性: 43.09892 Å^3
• 极化表面积: 42.32 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.23
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5