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

• ChemBase编号: 721072
• 分子式: C29H33N3O
• 平均质量: 439.59182
• 单一同位素质量: 439.26236269
• SMILES: N1(C(=O)/C=C/c2ccccc2)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)/C=C/c1ccccc1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C29H33N3O/c1-31(23-26-14-18-30-19-15-26)28(22-25-10-6-3-7-11-25)27-16-20-32(21-17-27)29(33)13-12-24-8-4-2-5-9-24/h2-15,18-19,27-28H,16-17,20-23H2,1H3/b13-12+
• InChIKey: ZGXRDTXDTXOPPC-OUKQBFOZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.428185
• LogD (pH = 7.4): 2.6173034
• Log P: 4.8436046
• 摩尔折射率: 136.4381 cm^3
• 极化性: 52.543434 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8