N-[3-(4-methylpiperazine-1-carbonyl)phenyl]azocane-1-carboxamide

• ChemBase编号: 591447
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CCCCCCC1)Nc1cc(C(=O)N2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-22-12-14-23(15-13-22)19(25)17-8-7-9-18(16-17)21-20(26)24-10-5-3-2-4-6-11-24/h7-9,16H,2-6,10-15H2,1H3,(H,21,26)
• InChIKey: FGYRXBAREXJZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazine-1-carbonyl)phenyl]azocane-1-carboxamide
• IUPAC传统名: N-[3-(4-methylpiperazine-1-carbonyl)phenyl]azocane-1-carboxamide
• 别名: N-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}azocane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.064752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86131024
• LogD (pH = 7.4): 2.1056468
• Log P: 2.2093782
• 摩尔折射率: 105.657 cm^3
• 极化性: 39.50091 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.11
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2