3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]propanamide

• ChemBase编号: 742864
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1n(cc(c1)CCC(=O)NCCN1CC(c2ccccc2)CCC1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-23-15-17(14-22-23)9-10-20(25)21-11-13-24-12-5-8-19(16-24)18-6-3-2-4-7-18/h2-4,6-7,14-15,19H,5,8-13,16H2,1H3,(H,21,25)
• InChIKey: KJXLANLKWVCCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]propanamide
• 别名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.853622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5744537
• LogD (pH = 7.4): 1.1831785
• Log P: 2.2679436
• 摩尔折射率: 112.3166 cm^3
• 极化性: 38.837147 Å^3
• 极化表面积: 50.16 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: 1.68
• LOG S: -3.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7