3-[(3R,4S)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 451093
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C22H32FN3O2/c1-16-19-13-18(23)4-5-20(19)24-21(16)15-25-7-6-22(17(14-25)3-2-10-27)26-8-11-28-12-9-26/h4-5,13,17,22,24,27H,2-3,6-12,14-15H2,1H3/t17-,22+/m1/s1
• InChIKey: FOTOSBOQOTWGCT-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.497034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0028343
• LogD (pH = 7.4): 0.44057274
• Log P: 2.329617
• 摩尔折射率: 110.895 cm^3
• 极化性: 43.78777 Å^3
• 极化表面积: 51.73 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.54
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6