(2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one

• ChemBase编号: 661749
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)[C@H](Cc2nc[nH]c2)N)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)[C@H](Cc1nc[nH]c1)N
• InChI: InChI=1S/C19H27N5O2/c1-19(2)12-23(18(25)17(20)10-14-11-21-13-22-14)8-9-24(19)15-4-6-16(26-3)7-5-15/h4-7,11,13,17H,8-10,12,20H2,1-3H3,(H,21,22)/t17-/m0/s1
• InChIKey: CCEVUPCFTMCLPD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one
• 别名: (2S)-3-(1H-imidazol-4-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7920274
• LogD (pH = 7.4): 0.32921383
• Log P: 0.9070982
• 摩尔折射率: 101.1777 cm^3
• 极化性: 38.97497 Å^3
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 5