4-[(4-{2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde

• ChemBase编号: 741814
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(C(=O)N2C(CCOc3ccc(CN4CCN(C=O)CC4)cc3)CCCC2)n(nc(c1)C)C
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C25H35N5O3/c1-20-17-24(27(2)26-20)25(32)30-11-4-3-5-22(30)10-16-33-23-8-6-21(7-9-23)18-28-12-14-29(19-31)15-13-28/h6-9,17,19,22H,3-5,10-16,18H2,1-2H3
• InChIKey: XNLVCDZPRFLBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[(4-{2-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• 别名: 4-[4-(2-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}ethoxy)benzyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.052921314
• LogD (pH = 7.4): 1.2422581
• Log P: 1.3313241
• 摩尔折射率: 139.9055 cm^3
• 极化性: 48.994038 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.67
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7