1-(3-methylpiperidin-1-yl)-3-{[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}propan-1-one

• ChemBase编号: 386929
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1([nH]nc(c1)CNCCC(=O)N1CC(CCC1)C)c1ccccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15-6-5-11-23(14-15)19(24)9-10-20-13-17-12-18(22-21-17)16-7-3-2-4-8-16/h2-4,7-8,12,15,20H,5-6,9-11,13-14H2,1H3,(H,21,22)
• InChIKey: VWYPNXRTIMIZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-{[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-{[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}propan-1-one
• 别名: 3-(3-methylpiperidin-1-yl)-3-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 11.522128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22475281
• LogD (pH = 7.4): 1.4901977
• Log P: 2.0552216
• 摩尔折射率: 96.4981 cm^3
• 极化性: 38.523712 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.05
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6