1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 832792
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H33N3O3/c1-24-16-19(20-6-2-3-7-22(20)24)15-23(28)26-9-8-21(18(17-26)5-4-12-27)25-10-13-29-14-11-25/h2-3,6-7,16,18,21,27H,4-5,8-15,17H2,1H3/t18-,21+/m1/s1
• InChIKey: WHFASQLQVWCIDV-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8525814
• LogD (pH = 7.4): 0.84828025
• Log P: 1.3139297
• 摩尔折射率: 115.0371 cm^3
• 极化性: 45.662964 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.18
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 6