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

• ChemBase编号: 506965
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@@H]1([C@@H](N2CCOCC2)CCN(C1)Cc1cc2c(occ2)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C21H28N2O4/c24-21(25)4-2-18-15-22(7-5-19(18)23-8-11-26-12-9-23)14-16-1-3-20-17(13-16)6-10-27-20/h1,3,6,10,13,18-19H,2,4-5,7-9,11-12,14-15H2,(H,24,25)/t18-,19+/m1/s1
• InChIKey: FTQJHCSUOBZSFH-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9873407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7254353
• LogD (pH = 7.4): -0.8412267
• Log P: -0.8276345
• 摩尔折射率: 103.2512 cm^3
• 极化性: 41.437138 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: 1.94
• LOG S: -5.64
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6