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

• ChemBase编号: 658253
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@@H]1([C@@H](N2CCOCC2)CCN(C1)Cc1ncccn1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ncccn1
• InChI: InChI=1S/C17H26N4O3/c22-17(23)3-2-14-12-20(13-16-18-5-1-6-19-16)7-4-15(14)21-8-10-24-11-9-21/h1,5-6,14-15H,2-4,7-13H2,(H,22,23)/t14-,15+/m1/s1
• InChIKey: YTASIMZCIWTKJY-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4881878
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7973769
• LogD (pH = 7.4): -2.7397463
• Log P: -2.7090924
• 摩尔折射率: 90.5851 cm^3
• 极化性: 35.29972 Å^3
• 极化表面积: 78.79 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: 7
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.65
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6