N-(1,4-dioxan-2-ylmethyl)-6-(2-methoxyphenyl)-N-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 862234
• 分子式: C32H38N4O4
• 平均质量: 542.66852
• 单一同位素质量: 542.28930572
• SMILES: c1(c(nc(c2c(OC)cccc2)cc1)N(CC1OCCOC1)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N(CC1COCCO1)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C32H38N4O4/c1-34(23-26-24-39-21-22-40-26)31-28(14-15-29(33-31)27-12-6-7-13-30(27)38-2)32(37)36-19-17-35(18-20-36)16-8-11-25-9-4-3-5-10-25/h3-15,26H,16-24H2,1-2H3/b11-8+
• InChIKey: ZUJGAKSWBJKHAD-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-6-(2-methoxyphenyl)-N-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-6-(2-methoxyphenyl)-N-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-2-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-6-(2-methoxyphenyl)-N-methyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.7176073
• LogD (pH = 7.4): 4.5722136
• Log P: 4.607271
• 摩尔折射率: 159.5119 cm^3
• 极化性: 61.705982 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.51
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 8