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

• ChemBase编号: 398014
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(c2c3c(ncc2)cccc3)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ccnc2c1cccc2
• InChI: InChI=1S/C22H30N4O2/c1-24-12-14-25(15-13-24)20-9-11-26(16-17(20)6-7-22(27)28)21-8-10-23-19-5-3-2-4-18(19)21/h2-5,8,10,17,20H,6-7,9,11-16H2,1H3,(H,27,28)/t17-,20+/m1/s1
• InChIKey: HRUBQCIHWNSYGG-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0382414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8538039
• LogD (pH = 7.4): -0.8575458
• Log P: -0.48515487
• 摩尔折射率: 111.1929 cm^3
• 极化性: 44.13264 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.36
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5