N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 385971
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: n1n(c(cc1C)C)CCCN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(CCc1ccccc1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C22H34N4/c1-19-18-20(2)26(23-19)14-7-13-25(22-11-15-24(3)16-12-22)17-10-21-8-5-4-6-9-21/h4-6,8-9,18,22H,7,10-17H2,1-3H3
• InChIKey: ZTAHHSMLDGWMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2124052
• LogD (pH = 7.4): -0.28851217
• Log P: 2.8505821
• 摩尔折射率: 122.4058 cm^3
• 极化性: 42.719765 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.69
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8