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

• ChemBase编号: 781546
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ccncc1
• InChI: InChI=1S/C17H25N3O3/c21-17(22)2-1-14-13-20(15-3-6-18-7-4-15)8-5-16(14)19-9-11-23-12-10-19/h3-4,6-7,14,16H,1-2,5,8-13H2,(H,21,22)/t14-,16+/m1/s1
• InChIKey: PKMPQFKIQHQNFF-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.9761212
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5745027
• LogD (pH = 7.4): -1.0503669
• Log P: -0.77763945
• 摩尔折射率: 88.1391 cm^3
• 极化性: 33.952496 Å^3
• 极化表面积: 65.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -3.98
• 极化表面积: 65.9 Å^2