6-[(2S)-2,4-dimethyl-3-oxopiperazin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 750719
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1([C@H](C(=O)N(CC1)C)C)c1ncc(C(=O)NCCCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCN(C(=O)[C@@H]1C)C
• InChI: InChI=1S/C22H28N4O3/c1-16-22(28)25(2)13-14-26(16)20-11-8-18(15-24-20)21(27)23-12-4-5-17-6-9-19(29-3)10-7-17/h6-11,15-16H,4-5,12-14H2,1-3H3,(H,23,27)/t16-/m0/s1
• InChIKey: YHFHDOUTKBDFBV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S)-2,4-dimethyl-3-oxopiperazin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2S)-2,4-dimethyl-3-oxopiperazin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-[(2S*)-2,4-dimethyl-3-oxo-1-piperazinyl]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.591052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.280683
• LogD (pH = 7.4): 2.3471334
• Log P: 2.348055
• 摩尔折射率: 113.2752 cm^3
• 极化性: 42.57409 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.9
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6