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

• ChemBase编号: 576269
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C18H25N3O2/c1-20(2)17-9-10-21(13-15(17)7-5-11-22)18(23)16-8-4-3-6-14(16)12-19/h3-4,6,8,15,17,22H,5,7,9-11,13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: SEQBNYYZNNVIJD-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]benzonitrile
• 别名: 2-{[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]carbonyl}benzonitrile

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): -2.3675807
• LogD (pH = 7.4): -1.4054393
• Log P: 1.0859228
• 摩尔折射率: 91.6496 cm^3
• 极化性: 34.824383 Å^3
• 极化表面积: 67.57 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: -0.47
• LOG S: -2.67
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 5