(2E)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one

• ChemBase编号: 426324
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)/C=C/c2cn(nc2)C)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)/C=C/c1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-23(14-12-18-7-4-3-5-8-18)20-9-6-13-25(17-20)21(26)11-10-19-15-22-24(2)16-19/h3-5,7-8,10-11,15-16,20H,6,9,12-14,17H2,1-2H3/b11-10+
• InChIKey: ACJSLWBRKYWBIB-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
• 别名: N-methyl-1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48686236
• LogD (pH = 7.4): 1.117825
• Log P: 2.7016993
• 摩尔折射率: 118.1768 cm^3
• 极化性: 40.51897 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.92
• LOG S: -3.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6