N-(1-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 502496
• 分子式: C28H31FN4O2
• 平均质量: 474.5697432
• 单一同位素质量: 474.24310447
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)/C=C/c3c(F)cccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)/C=C/c1ccccc1F)Cc1ccccc1)C
• InChI: InChI=1S/C28H31FN4O2/c1-31-17-16-25(30-31)28(35)32(2)26(20-21-8-4-3-5-9-21)23-14-18-33(19-15-23)27(34)13-12-22-10-6-7-11-24(22)29/h3-13,16-17,23,26H,14-15,18-20H2,1-2H3/b13-12+
• InChIKey: LUGWXLXPICQDRS-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(2E)-3-(2-fluorophenyl)-2-propenoyl]-4-piperidinyl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.374283
• LogD (pH = 7.4): 4.374285
• Log P: 4.374285
• 摩尔折射率: 147.6719 cm^3
• 极化性: 51.151257 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -6.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7