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

• ChemBase编号: 409865
• 分子式: C30H35N3O2
• 平均质量: 469.6178
• 单一同位素质量: 469.27292738
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C30H35N3O2/c1-32(23-26-14-18-31-19-15-26)29(22-25-6-4-3-5-7-25)27-16-20-33(21-17-27)30(34)13-10-24-8-11-28(35-2)12-9-24/h3-15,18-19,27,29H,16-17,20-23H2,1-2H3/b13-10+
• InChIKey: PFVRYGUTXRHLMX-JLHYYAGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2705137
• LogD (pH = 7.4): 2.4596322
• Log P: 4.6859336
• 摩尔折射率: 142.9013 cm^3
• 极化性: 55.030582 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8