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

• ChemBase编号: 327326
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C21H30N4O2/c1-23-9-11-24(12-10-23)20-7-8-25(16-19(20)6-3-13-26)21(27)18-5-2-4-17(14-18)15-22/h2,4-5,14,19-20,26H,3,6-13,16H2,1H3/t19-,20+/m1/s1
• InChIKey: UXWKJBHYTRPTLS-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]benzonitrile
• 别名: 3-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-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): -2.2017555
• LogD (pH = 7.4): -0.5535623
• Log P: 0.9330424
• 摩尔折射率: 107.6997 cm^3
• 极化性: 41.14469 Å^3
• 极化表面积: 70.81 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: -0.73
• LOG S: -2.85
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 5