1-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 539903
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)NC2CN(CCCc3ccccc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-22-18(11-12-20-22)19(24)21-17-10-6-14-23(15-17)13-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12,17H,5-6,9-10,13-15H2,1H3,(H,21,24)
• InChIKey: INIPRKSTAACZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyrazole-3-carboxamide
• 别名: 1-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.534025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49771467
• LogD (pH = 7.4): 1.2610528
• Log P: 2.3373353
• 摩尔折射率: 108.0129 cm^3
• 极化性: 36.785995 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.87
• LOG S: -4.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6