3-[(3R,4S)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 712342
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H28N4O4/c1-14-22-17-4-2-15(12-18(17)23-14)21(28)25-7-6-19(24-8-10-29-11-9-24)16(13-25)3-5-20(26)27/h2,4,12,16,19H,3,5-11,13H2,1H3,(H,22,23)(H,26,27)/t16-,19+/m1/s1
• InChIKey: UHVHAAPHKSMDOX-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8738027
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3914359
• LogD (pH = 7.4): -2.2904735
• Log P: -2.2011268
• 摩尔折射率: 108.0904 cm^3
• 极化性: 42.624416 Å^3
• 极化表面积: 98.76 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: 6
• 质子供体: 2
• Log P: -0.48
• LOG S: -3.02
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 5