3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 568437
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)c1c(ncnc1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1cncnc1C
• InChI: InChI=1S/C19H29N5O3/c1-14-16(11-20-13-21-14)19(27)24-6-5-17(15(12-24)3-4-18(25)26)23-9-7-22(2)8-10-23/h11,13,15,17H,3-10,12H2,1-2H3,(H,25,26)/t15-,17+/m1/s1
• InChIKey: VLGPMJNHGFSUKZ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(4-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5877066
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3330185
• LogD (pH = 7.4): -3.3429055
• Log P: -3.3302782
• 摩尔折射率: 102.9706 cm^3
• 极化性: 39.22466 Å^3
• 极化表面积: 89.87 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: 7
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.83
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5