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

• ChemBase编号: 657122
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-2-17-13-15(5-7-21-17)20(26)23-8-6-18(22-9-11-27-12-10-22)16(14-23)3-4-19(24)25/h5,7,13,16,18H,2-4,6,8-12,14H2,1H3,(H,24,25)/t16-,18+/m1/s1
• InChIKey: HCHOVWOOGVQBNQ-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4709945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9686676
• LogD (pH = 7.4): -2.1292071
• Log P: -1.964733
• 摩尔折射率: 101.8007 cm^3
• 极化性: 39.27603 Å^3
• 极化表面积: 82.97 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: -0.1
• LOG S: -3.16
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6