[(1-methylpiperidin-4-yl)methyl](2-phenylethyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 850689
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: n1(ncc(c1)CN(CC1CCN(CC1)C)CCc1ccccc1)C(C)C
• Canonical SMILES: CN1CCC(CC1)CN(Cc1cnn(c1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H34N4/c1-19(2)26-18-22(15-23-26)17-25(14-11-20-7-5-4-6-8-20)16-21-9-12-24(3)13-10-21/h4-8,15,18-19,21H,9-14,16-17H2,1-3H3
• InChIKey: SXBYIPZFNYGFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methylpiperidin-4-yl)methyl](2-phenylethyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0812669
• LogD (pH = 7.4): -0.39698365
• Log P: 3.6164267
• 摩尔折射率: 122.3082 cm^3
• 极化性: 42.879967 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: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.22
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7