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

• ChemBase编号: 429513
• 分子式: C21H30ClN3O2
• 平均质量: 391.9348
• 单一同位素质量: 391.2026549
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C21H30ClN3O2/c22-21-17-5-1-2-6-18(17)23-19(21)15-24-8-7-20(16(14-24)4-3-11-26)25-9-12-27-13-10-25/h1-2,5-6,16,20,23,26H,3-4,7-15H2/t16-,20+/m1/s1
• InChIKey: XCEOFRYCHGQQKV-UZLBHIALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.217011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5674584
• LogD (pH = 7.4): 0.9544867
• Log P: 2.2775383
• 摩尔折射率: 110.4422 cm^3
• 极化性: 44.266075 Å^3
• 极化表面积: 51.73 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: 2
• Log P: 1.76
• LOG S: -2.55
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6