5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 420357
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C20H29N5O2/c1-23-8-10-24(11-9-23)19-6-7-25(15-17(19)3-2-12-26)20(27)16-4-5-18(13-21)22-14-16/h4-5,14,17,19,26H,2-3,6-12,15H2,1H3/t17-,19+/m1/s1
• InChIKey: INHYCRYNOCOPTD-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0207868
• LogD (pH = 7.4): -1.364171
• Log P: 0.10122031
• 摩尔折射率: 105.1708 cm^3
• 极化性: 40.262913 Å^3
• 极化表面积: 83.7 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: 6
• 质子供体: 1
• Log P: -1.52
• LOG S: -2.19
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 5