3-[(3R,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 532298
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C23H32N2O4/c1-16-3-5-21-19(13-16)17(2)22(29-21)15-24-8-7-20(25-9-11-28-12-10-25)18(14-24)4-6-23(26)27/h3,5,13,18,20H,4,6-12,14-15H2,1-2H3,(H,26,27)/t18-,20+/m1/s1
• InChIKey: YKVVCXWUIKTQMB-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4099183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7640362
• LogD (pH = 7.4): 0.111071326
• Log P: 0.13235454
• 摩尔折射率: 113.2111 cm^3
• 极化性: 44.965893 Å^3
• 极化表面积: 66.15 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: 1
• Log P: 2.86
• LOG S: -6.63
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6