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

• ChemBase编号: 691973
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)Nc1ccccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H27N3O4/c23-18(24)7-6-15-14-22(19(25)20-16-4-2-1-3-5-16)9-8-17(15)21-10-12-26-13-11-21/h1-5,15,17H,6-14H2,(H,20,25)(H,23,24)/t15-,17+/m1/s1
• InChIKey: LERNDEHQLQYSOZ-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8940718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5049993
• LogD (pH = 7.4): -1.670439
• Log P: -1.5052228
• 摩尔折射率: 99.2005 cm^3
• 极化性: 37.902306 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.38
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5