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

• ChemBase编号: 663326
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H31N3O3/c1-23-19(14-17-4-2-3-5-20(17)23)16-24-9-8-21(25-10-12-28-13-11-25)18(15-24)6-7-22(26)27/h2-5,14,18,21H,6-13,15-16H2,1H3,(H,26,27)/t18-,21+/m1/s1
• InChIKey: ZIHMFDSVQFZFHC-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.043685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6841505
• LogD (pH = 7.4): -0.7613128
• Log P: -0.74263453
• 摩尔折射率: 110.2708 cm^3
• 极化性: 44.03043 Å^3
• 极化表面积: 57.94 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.63
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 6