3-[(3R,4S)-1-[2-(methylamino)pyridine-4-carbonyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 666304
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C19H28N4O4/c1-20-17-12-14(4-6-21-17)19(26)23-7-5-16(22-8-10-27-11-9-22)15(13-23)2-3-18(24)25/h4,6,12,15-16H,2-3,5,7-11,13H2,1H3,(H,20,21)(H,24,25)/t15-,16+/m1/s1
• InChIKey: MGHCKIJULAOWKP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(methylamino)pyridine-4-carbonyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[2-(methylamino)pyridine-4-carbonyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[2-(methylamino)isonicotinoyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.676227
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8005774
• LogD (pH = 7.4): -2.8874803
• Log P: -2.7474434
• 摩尔折射率: 103.0896 cm^3
• 极化性: 38.672783 Å^3
• 极化表面积: 95.0 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: 2
• Log P: -0.4
• LOG S: -2.91
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6