3-[(3R,4S)-4-(dimethylamino)-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 663504
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: [C@@H]1([C@H](CCN(C1)Cc1cc(N2CCOCC2)ccc1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c1-22(2)20-8-9-23(16-18(20)6-7-21(25)26)15-17-4-3-5-19(14-17)24-10-12-27-13-11-24/h3-5,14,18,20H,6-13,15-16H2,1-2H3,(H,25,26)/t18-,20+/m1/s1
• InChIKey: VQPMSTBHGBLDHU-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(3-morpholin-4-ylbenzyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.299304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.816126
• LogD (pH = 7.4): -1.1789845
• Log P: -0.8772118
• 摩尔折射率: 108.8387 cm^3
• 极化性: 41.885532 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.88
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7