1-benzyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 856260
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)cn(nc1)Cc1ccccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cnn(c1)Cc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C25H36N4O3/c1-31-15-13-27-11-9-22(10-12-27)17-28(20-24-8-5-14-32-24)25(30)23-16-26-29(19-23)18-21-6-3-2-4-7-21/h2-4,6-7,16,19,22,24H,5,8-15,17-18,20H2,1H3
• InChIKey: CXIXPVWAVVYWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-benzyl-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8231838
• LogD (pH = 7.4): 0.841546
• Log P: 2.2825918
• 摩尔折射率: 138.0131 cm^3
• 极化性: 48.56584 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.49
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 9