N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 586543
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N(CC2CCN(Cc3ccccc3)CC2)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-3-7-20-19(14-22-23-20)21(26)24(2)15-18-10-12-25(13-11-18)16-17-8-5-4-6-9-17/h4-6,8-9,14,18H,3,7,10-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: MMZXNAXCPIIGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-propyl-1H-pyrazole-4-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-3-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.494019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1311602
• LogD (pH = 7.4): 1.4679791
• Log P: 3.063777
• 摩尔折射率: 107.3183 cm^3
• 极化性: 40.545094 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.16
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7