3-[(3R,4S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 414017
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(ccn1)CC)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCn1ccnc1CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H33N5O2/c1-3-23-9-7-20-18(23)15-22-8-6-17(16(14-22)4-5-19(25)26)24-12-10-21(2)11-13-24/h7,9,16-17H,3-6,8,10-15H2,1-2H3,(H,25,26)/t16-,17+/m1/s1
• InChIKey: MWYSLJFWVMZDBC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(1-ethylimidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5099006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6024232
• LogD (pH = 7.4): -2.4489212
• Log P: -2.402131
• 摩尔折射率: 103.3128 cm^3
• 极化性: 40.160385 Å^3
• 极化表面积: 64.84 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -4.01
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7