2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 588983
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C20H27N3O3/c21-14-16-4-1-2-6-18(16)20(25)23-8-7-19(17(15-23)5-3-11-24)22-9-12-26-13-10-22/h1-2,4,6,17,19,24H,3,5,7-13,15H2/t17-,19+/m1/s1
• InChIKey: UCBJWZNVDFDHHN-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]benzonitrile
• 别名: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]carbonyl}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): -1.2444645
• LogD (pH = 7.4): 0.43870804
• Log P: 0.8674224
• 摩尔折射率: 100.7241 cm^3
• 极化性: 38.480064 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.64
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5