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

• ChemBase编号: 745034
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2nc3c(cc2)cccc3)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H32N4O2/c1-25-12-14-27(15-13-25)22-10-11-26(16-19(22)7-9-23(28)29)17-20-8-6-18-4-2-3-5-21(18)24-20/h2-6,8,19,22H,7,9-17H2,1H3,(H,28,29)/t19-,22+/m1/s1
• InChIKey: YQBXTRWWEJPEGW-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9862907
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.521642
• LogD (pH = 7.4): -0.9382365
• Log P: -0.76438165
• 摩尔折射率: 114.7848 cm^3
• 极化性: 46.37724 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: 1.07
• LOG S: -5.08
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6