3-[(3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 615544
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C21H32N4O3/c1-15-12-16(2)22-13-18(15)21(28)25-7-6-19(17(14-25)4-5-20(26)27)24-10-8-23(3)9-11-24/h12-13,17,19H,4-11,14H2,1-3H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: YSWRMBMJLAHLIB-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(4,6-dimethylpyridin-3-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6834342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3221083
• LogD (pH = 7.4): -2.1239853
• Log P: -2.1211953
• 摩尔折射率: 109.1906 cm^3
• 极化性: 41.852127 Å^3
• 极化表面积: 76.98 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -3.04
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5