1-[2-(2-butoxy-5-methylphenyl)pyridine-4-carbonyl]-4-methylpiperazine

• ChemBase编号: 367673
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2c(ccc(c2)C)OCCCC)ncc1
• Canonical SMILES: CCCCOc1ccc(cc1c1nccc(c1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C22H29N3O2/c1-4-5-14-27-21-7-6-17(2)15-19(21)20-16-18(8-9-23-20)22(26)25-12-10-24(3)11-13-25/h6-9,15-16H,4-5,10-14H2,1-3H3
• InChIKey: PITGKHIIHRWWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-butoxy-5-methylphenyl)pyridine-4-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(2-butoxy-5-methylphenyl)pyridine-4-carbonyl]-4-methylpiperazine
• 别名: 1-[2-(2-butoxy-5-methylphenyl)isonicotinoyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3356104
• LogD (pH = 7.4): 3.5244586
• Log P: 3.6134102
• 摩尔折射率: 108.9652 cm^3
• 极化性: 43.051838 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6