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

• ChemBase编号: 777413
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(n(cnc1)C1CCCCC1)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cncn1C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C22H33N5/c1-25-13-9-20(10-14-25)26(16-19-7-11-23-12-8-19)17-22-15-24-18-27(22)21-5-3-2-4-6-21/h7-8,11-12,15,18,20-21H,2-6,9-10,13-14,16-17H2,1H3
• InChIKey: YVOZQJDRTCULEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(3-cyclohexylimidazol-4-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: N-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-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): -1.7277912
• LogD (pH = 7.4): 0.47902068
• Log P: 2.272727
• 摩尔折射率: 111.2507 cm^3
• 极化性: 43.146847 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: 2.58
• LOG S: -1.77
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6