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

• ChemBase编号: 688940
• 分子式: C29H34N4O3S
• 平均质量: 518.67026
• 单一同位素质量: 518.23516197
• SMILES: c1(c(nc(c2cscc2)cc1)N(CC1OCCOC1)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CN(c1nc(ccc1C(=O)N1CCN(CC1)C/C=C/c1ccccc1)c1ccsc1)CC1OCCOC1
• InChI: InChI=1S/C29H34N4O3S/c1-31(20-25-21-35-17-18-36-25)28-26(9-10-27(30-28)24-11-19-37-22-24)29(34)33-15-13-32(14-16-33)12-5-8-23-6-3-2-4-7-23/h2-11,19,22,25H,12-18,20-21H2,1H3/b8-5+
• InChIKey: SEXPOAQHENIEMG-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6414387
• LogD (pH = 7.4): 4.5098777
• Log P: 4.5453844
• 摩尔折射率: 150.1545 cm^3
• 极化性: 57.833332 Å^3
• 极化表面积: 58.14 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: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.18
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8