N-[(1-ethylpiperidin-3-yl)methyl]-3-(trimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 528964
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H30N4O/c1-5-20-9-6-7-16(12-20)11-18-17(22)8-10-21-15(4)13(2)14(3)19-21/h16H,5-12H2,1-4H3,(H,18,22)
• InChIKey: CFNNWWRAYYENCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-3-(trimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-3-(trimethylpyrazol-1-yl)propanamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.999272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0308905
• LogD (pH = 7.4): -0.54199797
• Log P: 1.2629598
• 摩尔折射率: 102.1656 cm^3
• 极化性: 34.68571 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6