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

• ChemBase编号: 703480
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C22H31N3O3/c1-23-9-7-18-19(5-2-6-21(18)23)22(27)25-10-8-20(17(16-25)4-3-13-26)24-11-14-28-15-12-24/h2,5-7,9,17,20,26H,3-4,8,10-16H2,1H3/t17-,20+/m1/s1
• InChIKey: JCECWAODJAQVMV-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 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

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80059844
• LogD (pH = 7.4): 0.8900851
• Log P: 1.3337642
• 摩尔折射率: 110.9857 cm^3
• 极化性: 43.608227 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5