(2Z)-2-fluoro-1-{3-[5-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one

• ChemBase编号: 480421
• 分子式: C25H24FN3O
• 平均质量: 401.4759632
• 单一同位素质量: 401.19034062
• SMILES: N1(C(=O)/C(=C/c2ccccc2)/F)CC(c2c(c3ccc(cc3)C)cncn2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cncnc1C1CCCN(C1)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C25H24FN3O/c1-18-9-11-20(12-10-18)22-15-27-17-28-24(22)21-8-5-13-29(16-21)25(30)23(26)14-19-6-3-2-4-7-19/h2-4,6-7,9-12,14-15,17,21H,5,8,13,16H2,1H3/b23-14-
• InChIKey: VBEWBOLLHZJVEC-UCQKPKSFSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-fluoro-1-{3-[5-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• IUPAC传统名: (2Z)-2-fluoro-1-{3-[5-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• 别名: 4-{1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-piperidinyl}-5-(4-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4982076
• LogD (pH = 7.4): 4.4982214
• Log P: 4.4982214
• 摩尔折射率: 117.9538 cm^3
• 极化性: 45.5888 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -6.13
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4