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

• ChemBase编号: 603103
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccncc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1ccncc1
• InChI: InChI=1S/C19H30N4O2/c1-21-10-12-23(13-11-21)18-6-9-22(14-16-4-7-20-8-5-16)15-17(18)2-3-19(24)25/h4-5,7-8,17-18H,2-3,6,9-15H2,1H3,(H,24,25)/t17-,18+/m1/s1
• InChIKey: YDQCRNBETIWKSN-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0591383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2629232
• LogD (pH = 7.4): -2.5593386
• Log P: -2.284441
• 摩尔折射率: 99.2288 cm^3
• 极化性: 38.839756 Å^3
• 极化表面积: 59.91 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: 1
• Log P: -0.29
• LOG S: -2.25
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6