1-[4-({1-[(4-methoxypyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 825873
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C)CCN(CC2=CCCN(C2)Cc2nccc(c2)OC)CC1
• Canonical SMILES: COc1ccnc(c1)CN1CCC=C(C1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H28N4O2/c1-16(24)23-10-8-21(9-11-23)13-17-4-3-7-22(14-17)15-18-12-19(25-2)5-6-20-18/h4-6,12H,3,7-11,13-15H2,1-2H3
• InChIKey: HDISDRUOBCVOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({1-[(4-methoxypyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({1-[(4-methoxypyridin-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)piperazin-1-yl]ethanone
• 别名: 1-acetyl-4-({1-[(4-methoxypyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.195737
• LogD (pH = 7.4): -0.32115516
• Log P: 0.010473282
• 摩尔折射率: 99.5942 cm^3
• 极化性: 38.44477 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.44
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5