3-[(3R,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 376678
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H31N5O2/c1-24-10-12-26(13-11-24)19-8-9-25(14-16(19)6-7-21(27)28)15-20-22-17-4-2-3-5-18(17)23-20/h2-5,16,19H,6-15H2,1H3,(H,22,23)(H,27,28)/t16-,19+/m1/s1
• InChIKey: FZSPKAXAHLDXEI-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(1H-benzimidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1498632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.91706
• LogD (pH = 7.4): -1.6466025
• Log P: -1.5900048
• 摩尔折射率: 109.6232 cm^3
• 极化性: 44.062035 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -5.07
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6