{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 576303
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)C2=CCCC2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C1=CCCC1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C26H36N4O/c1-20-24(19-29(3)27-20)18-28(2)25(17-21-9-5-4-6-10-21)22-13-15-30(16-14-22)26(31)23-11-7-8-12-23/h4-6,9-11,19,22,25H,7-8,12-18H2,1-3H3
• InChIKey: NSXDJHIHWXUXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42395303
• LogD (pH = 7.4): 1.7867311
• Log P: 3.7803967
• 摩尔折射率: 139.1508 cm^3
• 极化性: 48.84721 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7