3-[(3R,4S)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 749839
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1c([nH]c2c1ccc(c2C)C)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)c(C)c(cc2)C
• InChI: InChI=1S/C22H32N4O3/c1-15-3-5-18-22(16(15)2)24-20(23-18)14-25-8-7-19(26-9-11-29-12-10-26)17(13-25)4-6-21(27)28/h3,5,17,19H,4,6-14H2,1-2H3,(H,23,24)(H,27,28)/t17-,19+/m1/s1
• InChIKey: GORKUPUSZZNLME-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4523685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1738992
• LogD (pH = 7.4): -0.5963404
• Log P: -0.6004405
• 摩尔折射率: 112.73 cm^3
• 极化性: 44.905525 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: 2.36
• LOG S: -6.21
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6