3-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 657039
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@H]1([C@@H](CN(CC1)Cc1cc(C#N)ccc1)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C20H29N3O2/c21-14-17-3-1-4-18(13-17)15-22-7-6-20(19(16-22)5-2-10-24)23-8-11-25-12-9-23/h1,3-4,13,19-20,24H,2,5-12,15-16H2/t19-,20+/m1/s1
• InChIKey: UIKQLWABGDHTDA-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6345682
• LogD (pH = 7.4): -0.15629826
• Log P: 1.5108267
• 摩尔折射率: 100.395 cm^3
• 极化性: 39.003624 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.54
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6