1-methyl-N-[(1-phenyl-1H-pyrazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 594503
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(n(ncc1)c1ccccc1)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccnn1c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H27N5/c1-25-15-10-20(11-16-25)26(17-19-7-12-23-13-8-19)18-22-9-14-24-27(22)21-5-3-2-4-6-21/h2-9,12-14,20H,10-11,15-18H2,1H3
• InChIKey: IKLSNYRKPPWKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-phenyl-1H-pyrazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(2-phenylpyrazol-3-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(1-phenyl-1H-pyrazol-5-yl)methyl]-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6221035
• LogD (pH = 7.4): 0.67388636
• Log P: 2.4540691
• 摩尔折射率: 110.7467 cm^3
• 极化性: 43.207985 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.96
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6