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

• ChemBase编号: 614277
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCCn1ccnc1CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H35N5O2/c1-3-8-25-10-7-21-19(25)16-23-9-6-18(17(15-23)4-5-20(26)27)24-13-11-22(2)12-14-24/h7,10,17-18H,3-6,8-9,11-16H2,1-2H3,(H,26,27)/t17-,18+/m1/s1
• InChIKey: MQEWDPCZGPPUEJ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.513156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0512261
• LogD (pH = 7.4): -1.9205871
• Log P: -1.8781261
• 摩尔折射率: 107.8368 cm^3
• 极化性: 42.000427 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -4.56
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 8