2-(dimethylamino)-N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 514516
• 分子式: C27H34FN3O2
• 平均质量: 451.5761632
• 单一同位素质量: 451.26350556
• SMILES: C(=O)(/C(=C/c1ccccc1)/F)N1CCC(C(N(C(=O)CN(C)C)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)/C(=C/c1ccccc1)/F)Cc1ccccc1)C)C
• InChI: InChI=1S/C27H34FN3O2/c1-29(2)20-26(32)30(3)25(19-22-12-8-5-9-13-22)23-14-16-31(17-15-23)27(33)24(28)18-21-10-6-4-7-11-21/h4-13,18,23,25H,14-17,19-20H2,1-3H3/b24-18-
• InChIKey: OBTKPFBWWLEMGQ-MOHJPFBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide
• 别名: N~1~-(1-{1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-4-piperidinyl}-2-phenylethyl)-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3924389
• LogD (pH = 7.4): 3.029353
• Log P: 3.3828065
• 摩尔折射率: 131.8855 cm^3
• 极化性: 50.275993 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7