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

• ChemBase编号: 743999
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: [nH]1cc(c2c1cccc2)CCN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H33N3O2/c26-13-3-4-19-17-24(10-8-22(19)25-11-14-27-15-12-25)9-7-18-16-23-21-6-2-1-5-20(18)21/h1-2,5-6,16,19,22-23,26H,3-4,7-15,17H2/t19-,22+/m1/s1
• InChIKey: OVSOVOPPLKHWBK-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.634039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.414156
• LogD (pH = 7.4): -0.5632682
• Log P: 2.0421538
• 摩尔折射率: 110.5149 cm^3
• 极化性: 44.172497 Å^3
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.34
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 7