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

• ChemBase编号: 698073
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)nc(ccc1C#N)C(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C22H35N5O/c1-17(2)20-7-6-18(15-23)22(24-20)27-9-8-21(19(16-27)5-4-14-28)26-12-10-25(3)11-13-26/h6-7,17,19,21,28H,4-5,8-14,16H2,1-3H3/t19-,21+/m1/s1
• InChIKey: DCFHIOOUYQQFJQ-CTNGQTDRSA-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-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-isopropylnicotinonitrile

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): -0.6460958
• LogD (pH = 7.4): 1.0002975
• Log P: 2.4947712
• 摩尔折射率: 115.206 cm^3
• 极化性: 44.006725 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.44
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6