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

• ChemBase编号: 706845
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1(ccc2c1cccc2)CC(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H31N3O3/c26-13-3-5-19-16-25(10-8-21(19)23-11-14-28-15-12-23)22(27)17-24-9-7-18-4-1-2-6-20(18)24/h1-2,4,6-7,9,19,21,26H,3,5,8,10-17H2/t19-,21+/m1/s1
• InChIKey: PHOOWOWEUMTAFF-CTNGQTDRSA-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-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(indol-1-yl)ethanone
• 别名: 3-[(3R*,4S*)-1-(1H-indol-1-ylacetyl)-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): -1.0123459
• LogD (pH = 7.4): 0.6885156
• Log P: 1.1541647
• 摩尔折射率: 109.8141 cm^3
• 极化性: 43.902523 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: 1.46
• LOG S: -3.26
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 6