3-[(3R,4S)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 794304
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C22H30FN3O3/c1-15-17-5-2-6-18(23)21(17)24-20(15)22(28)26-8-7-19(16(14-26)4-3-11-27)25-9-12-29-13-10-25/h2,5-6,16,19,24,27H,3-4,7-14H2,1H3/t16-,19+/m1/s1
• InChIKey: YQWCAYAIVJLKIT-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 11.832582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53080225
• LogD (pH = 7.4): 1.1846956
• Log P: 1.6862127
• 摩尔折射率: 111.2241 cm^3
• 极化性: 43.279488 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.44
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5