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

• ChemBase编号: 632793
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)cn(c2c1cccc2)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H31N3O3/c1-23-16-19(18-6-2-3-7-21(18)23)22(27)25-9-8-20(17(15-25)5-4-12-26)24-10-13-28-14-11-24/h2-3,6-7,16-17,20,26H,4-5,8-15H2,1H3/t17-,20+/m1/s1
• InChIKey: TVZHCERFECMVQR-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-methyl-1H-indole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-methylindole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(1-methyl-1H-indol-3-yl)carbonyl]-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): -0.797788
• LogD (pH = 7.4): 0.89197415
• Log P: 1.3337642
• 摩尔折射率: 110.9857 cm^3
• 极化性: 43.610764 Å^3
• 极化表面积: 57.94 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: 1
• Log P: 0.25
• LOG S: -3.53
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5