2-(3-chlorophenyl)-N-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 573568
• 分子式: C25H28ClN5O
• 平均质量: 449.97572
• 单一同位素质量: 449.19823822
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(CC1)NCCc1nccnc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)NCCc1cnccn1
• InChI: InChI=1S/C25H28ClN5O/c26-20-3-1-2-19(16-20)17-25(32)30-22-4-6-24(7-5-22)31-14-9-21(10-15-31)28-11-8-23-18-27-12-13-29-23/h1-7,12-13,16,18,21,28H,8-11,14-15,17H2,(H,30,32)
• InChIKey: VPZQEHPZHKXEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(3-chlorophenyl)-N-[4-(4-{[2-(2-pyrazinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.492956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19401422
• LogD (pH = 7.4): 0.7519847
• Log P: 3.0087557
• 摩尔折射率: 129.5087 cm^3
• 极化性: 49.2129 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -6.14
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8