(2S)-2-amino-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 625925
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)N
• InChI: InChI=1S/C20H26N4O2/c1-14-11-17(12-15(2)22-14)23-7-9-24(10-8-23)20(26)19(21)13-16-3-5-18(25)6-4-16/h3-6,11-12,19,25H,7-10,13,21H2,1-2H3/t19-/m0/s1
• InChIKey: GDBMIMKNFWAYQU-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{(2S)-2-amino-3-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.723247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1236174
• LogD (pH = 7.4): -1.134249
• Log P: 0.57256746
• 摩尔折射率: 102.2875 cm^3
• 极化性: 39.188572 Å^3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.59
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4