1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidine-4-carboxamide

• ChemBase编号: 465683
• 分子式: C29H32FN5O3
• 平均质量: 517.5944832
• 单一同位素质量: 517.24891813
• SMILES: c1(c(C(=O)N2CCC(C(=O)N)CC2)ccc(n1)c1c(OC)cccc1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C29H32FN5O3/c1-38-26-9-5-2-6-21(26)24-11-10-22(29(37)35-14-12-20(13-15-35)27(31)36)28(32-24)34-18-16-33(17-19-34)25-8-4-3-7-23(25)30/h2-11,20H,12-19H2,1H3,(H2,31,36)
• InChIKey: DDHHEPHEDXMNLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidine-4-carboxamide
• 别名: 1-{[2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-3-pyridinyl]carbonyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.684663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.769624
• LogD (pH = 7.4): 3.7784674
• Log P: 3.7785814
• 摩尔折射率: 145.7115 cm^3
• 极化性: 55.430775 Å^3
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -6.63
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 5