1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpiperidin-4-amine

• ChemBase编号: 711688
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(N(CC3OCCOC3)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)n1nc(cc1C)C)CC1OCCOC1
• InChI: InChI=1S/C22H32N4O2/c1-17-14-18(2)26(23-17)21-6-4-20(5-7-21)25-10-8-19(9-11-25)24(3)15-22-16-27-12-13-28-22/h4-7,14,19,22H,8-13,15-16H2,1-3H3
• InChIKey: YMZNFWHXOFAYOR-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-(1,4-dioxan-2-ylmethyl)-N-methylpiperidin-4-amine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpiperidin-4-amine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.060102
• LogD (pH = 7.4): 0.5339847
• Log P: 2.3191369
• 摩尔折射率: 113.8288 cm^3
• 极化性: 43.776485 Å^3
• 极化表面积: 42.76 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: 0
• Log P: 2.89
• LOG S: -3.46
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5