4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 652334
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H29N3O3/c1-20-6-8-21(9-7-20)11-17-12-22(13-18(17)14-23)10-15-2-4-16(5-3-15)19(24)25/h2-5,17-18,23H,6-14H2,1H3,(H,24,25)/t17-,18-/m1/s1
• InChIKey: AEYKITYKGSYMPQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 4-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6789422
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.746676
• LogD (pH = 7.4): -2.9754572
• Log P: -2.3833966
• 摩尔折射率: 99.7778 cm^3
• 极化性: 38.487915 Å^3
• 极化表面积: 67.25 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: -0.28
• LOG S: -1.49
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 6