(2E)-3-(2,4-difluorophenyl)-1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)prop-2-en-1-one

• ChemBase编号: 332650
• 分子式: C29H31F2N3O
• 平均质量: 475.5727464
• 单一同位素质量: 475.24351907
• SMILES: N1(C(=O)/C=C/c2c(cc(cc2)F)F)CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)/C=C/C(=O)N1CCC(CC1)C(N(Cc1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H31F2N3O/c1-33(21-23-8-5-15-32-20-23)28(18-22-6-3-2-4-7-22)25-13-16-34(17-14-25)29(35)12-10-24-9-11-26(30)19-27(24)31/h2-12,15,19-20,25,28H,13-14,16-18,21H2,1H3/b12-10+
• InChIKey: ZVNJGCCJWVYXEZ-ZRDIBKRKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2,4-difluorophenyl)-1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-3-(2,4-difluorophenyl)-1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)prop-2-en-1-one
• 别名: (1-{1-[(2E)-3-(2,4-difluorophenyl)-2-propenoyl]-4-piperidinyl}-2-phenylethyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7395422
• LogD (pH = 7.4): 3.0148494
• Log P: 5.129009
• 摩尔折射率: 136.8709 cm^3
• 极化性: 51.773712 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8