2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 764382
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(C#N)ccc(n1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nc(C)ccc1C#N
• InChI: InChI=1S/C20H31N5O/c1-16-5-6-17(14-21)20(22-16)25-8-7-19(18(15-25)4-3-13-26)24-11-9-23(2)10-12-24/h5-6,18-19,26H,3-4,7-13,15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: OZYFXNBSILVWPU-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-methylnicotinonitrile

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): -1.892686
• LogD (pH = 7.4): -0.24558388
• Log P: 1.2512491
• 摩尔折射率: 106.0046 cm^3
• 极化性: 40.322807 Å^3
• 极化表面积: 66.63 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: 0.49
• LOG S: -1.48
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5