3-(2-ethyl-1H-imidazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 595582
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C21H37N5O2/c1-3-20-22-8-11-25(20)10-7-21(28)26-9-6-19(18(17-26)5-4-16-27)24-14-12-23(2)13-15-24/h8,11,18-19,27H,3-7,9-10,12-17H2,1-2H3/t18-,19+/m1/s1
• InChIKey: ZUSNMXUELWDWND-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 3-[(3R*,4S*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.081725
• LogD (pH = 7.4): -1.6478615
• Log P: 0.06316598
• 摩尔折射率: 112.425 cm^3
• 极化性: 43.63756 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.88
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 8