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

• ChemBase编号: 792897
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H28N4O3/c25-20(26)6-5-15-13-23(8-7-18(15)24-9-11-27-12-10-24)14-19-21-16-3-1-2-4-17(16)22-19/h1-4,15,18H,5-14H2,(H,21,22)(H,25,26)/t15-,18+/m1/s1
• InChIKey: APOPIQSAOUWDET-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0448446
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1175516
• LogD (pH = 7.4): -1.6300229
• Log P: -1.6274576
• 摩尔折射率: 102.6476 cm^3
• 极化性: 41.37907 Å^3
• 极化表面积: 81.69 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: 6
• 质子供体: 2
• Log P: 1.44
• LOG S: -5.21
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6